(2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid

• ChemBase编号: 200141
• 分子式: C15H30N2O3
• 平均质量: 286.4103
• 单一同位素质量: 286.22564283
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NC(CCCC(C)C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NC(CCCC(C)C)C)C
• InChI: InChI=1S/C15H30N2O3/c1-6-11(4)13(14(18)19)17-15(20)16-12(5)9-7-8-10(2)3/h10-13H,6-9H2,1-5H3,(H,18,19)(H2,16,17,20)/t11?,12?,13-/m0/s1
• InChIKey: SURRVFZMBMYYSO-BPCQOVAHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid

登记号

• PubChem SID: 164256051
• PubChem CID: 16399571

理论计算性质

• Acid pKa: 4.24929
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1068056
• LogD (pH = 7.4): 0.3796377
• Log P: 3.3789601
• 摩尔折射率: 79.1541 cm^3
• 极化性: 31.225681 Å^3
• 极化表面积: 78.43 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

• 分类: Derivatives & analogs of Natural Compounds