(2S,3S)-3-methyl-2-{[(2-methyl-5-sulfamoylphenyl)carbamoyl]amino}pentanamide

• ChemBase编号: 585709
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(c1cc(NC(=O)N[C@H](C(=O)N)[C@H](CC)C)c(cc1)C)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)Nc1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C14H22N4O4S/c1-4-8(2)12(13(15)19)18-14(20)17-11-7-10(23(16,21)22)6-5-9(11)3/h5-8,12H,4H2,1-3H3,(H2,15,19)(H2,16,21,22)(H2,17,18,20)/t8-,12-/m0/s1
• InChIKey: DERPWIFTTQKTAP-UFBFGSQYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{[(2-methyl-5-sulfamoylphenyl)carbamoyl]amino}pentanamide
• IUPAC传统名: (2S,3S)-3-methyl-2-{[(2-methyl-5-sulfamoylphenyl)carbamoyl]amino}pentanamide
• 别名: N~2~-({[5-(aminosulfonyl)-2-methylphenyl]amino}carbonyl)-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 10.315636
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7924018
• LogD (pH = 7.4): 0.7919407
• Log P: 0.7924077
• 摩尔折射率: 87.6908 cm^3
• 极化性: 33.889782 Å^3
• 极化表面积: 144.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.12
• LOG S: -2.9
• 极化表面积: 144.38 Å^2
• 可自由旋转的化学键: 6