(2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

• ChemBase编号: 4834
• 分子式: C19H24N3O4P
• 平均质量: 389.385321
• 单一同位素质量: 389.15044289
• SMILES: c1ccccc1CCC[P@](=O)(O)C[C@H](C(=O)O)c1cc(ccc1)NC(=N)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)(CCCc1ccccc1)O
• InChI: InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1
• InChIKey: HFRHWTYCVGKGIE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
• IUPAC传统名: (2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
• 别名: (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID

登记号

• PubChem SID: 99443653; 160968266
• PubChem CID: 23653500

理论计算性质

JChem

• Acid pKa: 1.8999628
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.7777887
• LogD (pH = 7.4): -1.0260375
• Log P: 1.8340226
• 摩尔折射率: 116.4888 cm^3
• 极化性: 40.06941 Å^3
• 极化表面积: 136.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.25
• LOG S: -4.37
• 溶解度: 1.66e-02 g/l

详细说明

DrugBank - DB07182

Drug information: experimental