(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propyl]phosphoryl}propanoic acid

• ChemBase编号: 4789
• 分子式: C23H33N2O6PS
• 平均质量: 496.556681
• 单一同位素质量: 496.17969442
• SMILES: c1ccccc1CCCS(=O)(=O)N[C@@H](C(C)C)[P@](=O)(O)C[C@H](C(=O)O)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O
• InChI: InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1
• InChIKey: WFFOOKSVFDUPDH-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propyl]phosphoryl}propanoic acid
• IUPAC传统名: (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propylphosphoryl]propanoic acid
• 别名: (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID

登记号

• PubChem SID: 160968221; 99443607
• PubChem CID: 11705956

理论计算性质

JChem

• Acid pKa: 1.5162113
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.46773562
• LogD (pH = 7.4): -2.1781626
• Log P: 1.0809809
• 摩尔折射率: 128.4112 cm^3
• 极化性: 51.28335 Å^3
• 极化表面积: 146.79 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.43
• LOG S: -3.61
• 溶解度: 1.22e-01 g/l

详细说明

DrugBank - DB07136

Drug information: experimental