(2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

• ChemBase编号: 205683
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)O)CC(C)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)CC(C)C)N
• InChI: InChI=1S/C17H31N3O4S/c1-11(2)10-14(17(23)24)19-15(21)12-4-7-20(8-5-12)16(22)13(18)6-9-25-3/h11-14H,4-10,18H2,1-3H3,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: VKCFPASEIRYKAH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid
• IUPAC传统名: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

登记号

• PubChem SID: 164261593
• PubChem CID: 7092534

理论计算性质

• Acid pKa: 3.640591
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7628573
• LogD (pH = 7.4): -1.7957985
• Log P: -1.7605761
• 摩尔折射率: 98.5545 cm^3
• 极化性: 38.87614 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Met-X-d-Leu
• 分类: Derivatives & analogs of Natural Compounds