![L-Ornithinamide, L-valyl-N5-(aminocarbonyl) -N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![L-Ornithinamide, L-valyl-N5-(aminocarbonyl) -N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302 Feature Gambar](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-Ornithinamide, L-valyl-N5-(aminocarbonyl) -N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 379.45 | - |
| Titik didih (diprediksi) | 715,0±60,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,243±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 13,75±0,46 | Suhu Paling Asam: 25 °C |
Seuri Canonical O=C(N)NCCCCC(NC(=O)C(N)C(C)C)C(=O)NC1=CC=C(C=C1)CO
Isomerik SMILES [C@@H](NC([C@H](C(C)C)N)=O)(C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O
InChI
InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)2 7)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19 H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1
Konci InChI
VEGGTWZUZGZKHY-GJZGRUSLSA-N
4 Ngaran séjén pikeun Zat ieu
L-Valyl-N5-(aminokarbonil)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI); 1: PN: WO2023061224 kaca: 34 ngaku runtuyan; Valine-Citrulline-p- Aminobenzylcarbamate; Vc-PAB
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | Sumber |
| Koc | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 6.00 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 13.2 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 15.0 | pH 10; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| logD | -3.53 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | -3.46 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | -3.45 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | -3.42 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | -3.20 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | -2.50 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | -1.57 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | -0.76 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | -0.42 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | -0.36 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | -0,354±0,602 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 1,6 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1000 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1000 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1000 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1000 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1000 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 220 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 26 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,9 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,6 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,6 g/L | Cai Unbuffered pH 9,89; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 4,2 x 10-3 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,64 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,64 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,64 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,64 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,64 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,59 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,069 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,011 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 4,9 x 10-3 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,3 x 10-3 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,3 x 10-3 mol / L | Cai Unbuffered pH 9,89; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 379.45 | ||
| pKa | 13,75±0,46 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 8.19±0.33 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 1,86 x 10-21 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,243±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 305,2±3,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 12 | (1) ACD | |
| H Akséptor | 9 | (1) ACD | |
| H Donor | 8 | (1) ACD | |
| H Donor / Akséptor Jumlah | 17 | (1) ACD | |
| logP | -0,354±0,602 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 379.45 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 160 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik didih | 715,0±60,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 109,72±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 386,2±32,9 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
| Kodeu | Pernyataan Hazard | Sumber |
| H335 | Bisa ngabalukarkeun iritasi engapan | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
| H319 | Ngabalukarkeun iritasi panon serius | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
| H315 | Nyababkeun iritasi kulit | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
| H302 | Ngabahayakeun lamun ngelek | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
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