(2S)-4-[(3,5-dimethyl-1H-indol-2-yl)formamido]-2-hydroxybutanoic acid

• ChemBase编号: 744273
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: OC(=O)[C@H](CCNC(=O)c1[nH]c2c(c1C)cc(cc2)C)O
• InChI: InChI=1S/C15H18N2O4/c1-8-3-4-11-10(7-8)9(2)13(17-11)14(19)16-6-5-12(18)15(20)21/h3-4,7,12,17-18H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t12-/m0/s1
• InChIKey: FHFFKCNAFBFCPD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(3,5-dimethyl-1H-indol-2-yl)formamido]-2-hydroxybutanoic acid
• IUPAC传统名: (2S)-4-[(3,5-dimethyl-1H-indol-2-yl)formamido]-2-hydroxybutanoic acid
• 别名: (2S)-4-{[(3,5-dimethyl-1H-indol-2-yl)carbonyl]amino}-2-hydroxybutanoic acid

理论计算性质

JChem

• Acid pKa: 3.8051589
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.54425466
• LogD (pH = 7.4): -2.107044
• Log P: 1.1529654
• 摩尔折射率: 78.0671 cm^3
• 极化性: 30.40665 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.34
• LOG S: -3.32
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5