(2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase编号: 203207
• 分子式: C26H33N3O7S
• 平均质量: 531.62112
• 单一同位素质量: 531.20392141
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)O
• InChI: InChI=1S/C26H33N3O7S/c1-17-8-10-21(11-9-17)37(35,36)28-22(16-19-6-4-3-5-7-19)25(32)29-14-12-20(13-15-29)24(31)27-23(18(2)30)26(33)34/h3-11,18,20,22-23,28,30H,12-16H2,1-2H3,(H,27,31)(H,33,34)/t18?,22-,23-/m0/s1
• InChIKey: YXRGVCNUKFIEBH-BFLQJQPQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)butanoic acid

登记号

• PubChem SID: 164259117
• PubChem CID: 16400600

理论计算性质

• 极化表面积: 153.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 3.6550531
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.2761445
• LogD (pH = 7.4): -1.7573442
• Log P: 1.5661142
• 摩尔折射率: 136.6087 cm^3
• 极化性: 53.80536 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds