methyl (2S,3R)-3-methyl-2-{[(2-methylpropyl)carbamoyl]amino}pentanoate

• ChemBase编号: 120315
• 分子式: C12H24N2O3
• 平均质量: 244.33056
• 单一同位素质量: 244.17869264
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)NCC(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)NCC(C)C)C
• InChI: InChI=1S/C12H24N2O3/c1-6-9(4)10(11(15)17-5)14-12(16)13-7-8(2)3/h8-10H,6-7H2,1-5H3,(H2,13,14,16)/t9-,10+/m1/s1
• InChIKey: KLPMXYNKWISGBG-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-3-methyl-2-{[(2-methylpropyl)carbamoyl]amino}pentanoate
• IUPAC传统名: methyl (2S,3R)-3-methyl-2-{[(2-methylpropyl)carbamoyl]amino}pentanoate
• 别名: (2S,3R)-methyl 2-(3-isobutylureido)-3-methylpentanoate

登记号

• PubChem SID: 162214668
• PubChem CID: 2032065

理论计算性质

• Acid pKa: 15.025851
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8525268
• LogD (pH = 7.4): 1.8525269
• Log P: 1.8525269
• 摩尔折射率: 65.6244 cm^3
• 极化性: 25.967047 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 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