(1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase编号: 280887
• 分子式: C13H17ClN2O4
• 平均质量: 300.73808
• 单一同位素质量: 300.08768471
• SMILES: [C@]1([C@@H](C1)CNC(=O)OCc1ccccc1)(C(=O)O)N.Cl
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1C[C@@]1(N)C(=O)O.Cl
• InChI: InChI=1S/C13H16N2O4.ClH/c14-13(11(16)17)6-10(13)7-15-12(18)19-8-9-4-2-1-3-5-9;/h1-5,10H,6-8,14H2,(H,15,18)(H,16,17);1H/t10-,13-;/m0./s1
• InChIKey: HMSPBCIVVJYPFU-VVBGOIRUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC传统名: (1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid hydrochloride
• 别名: (1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropanecarboxylic acid hydrochloride

登记号

• MDL号: MFCD09971746
• PubChem SID: 180666418
• PubChem CID: 43810895

理论计算性质

• Acid pKa: 1.7499962
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6905282
• LogD (pH = 7.4): -1.7015438
• Log P: -1.6905688
• 摩尔折射率: 66.8934 cm^3
• 极化性: 26.4763 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.088

产品相关信息

• 纯度: 95%