(3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid; 2,3-dihydroxybutanedioic acid

• ChemBase编号: 245090
• 分子式: C18H30N2O10
• 平均质量: 434.4382
• 单一同位素质量: 434.19004517
• SMILES: C1(=C[C@H]([C@@H]([C@H](C1)N)NC(=O)C)OC(CC)CC)C(=O)O.C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
• InChI: InChI=1S/C14H24N2O4.C4H6O6/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;5-1(3(7)8)2(6)4(9)10/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13+;/m0./s1
• InChIKey: NXIXQYVDQNKQPF-LUHWTZLKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid; 2,3-dihydroxybutanedioic acid
• IUPAC传统名: (.+-.)-tartaric acid; (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
• 别名: (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid; 2,3-dihydroxybutanedioic acid

登记号

• MDL号: MFCD22741299
• PubChem SID: 164301000
• PubChem CID: 25194956

理论计算性质

• Acid pKa: 4.377217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8612062
• LogD (pH = 7.4): -1.8401768
• Log P: -1.8378457
• 摩尔折射率: 74.6857 cm^3
• 极化性: 29.524708 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.237

产品相关信息

• 纯度: 95%