(2S,3R)-2-{[(3-chloro-4,5-diethoxyphenyl)methyl]amino}-3-hydroxybutanamide

• ChemBase ID: 863746
• Molecular Formular: C15H23ClN2O4
• Molecular Mass: 330.80712
• Monoisotopic Mass: 330.13463491
• SMILES: [C@@H](NCc1cc(c(c(c1)OCC)OCC)Cl)(C(=O)N)[C@H](O)C
• Canonical SMILES: CCOc1cc(CN[C@H](C(=O)N)[C@H](O)C)cc(c1OCC)Cl
• InChI: InChI=1S/C15H23ClN2O4/c1-4-21-12-7-10(6-11(16)14(12)22-5-2)8-18-13(9(3)19)15(17)20/h6-7,9,13,18-19H,4-5,8H2,1-3H3,(H2,17,20)/t9-,13+/m1/s1
• InChIKey: GGTWGSWUNQOTFQ-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[(3-chloro-4,5-diethoxyphenyl)methyl]amino}-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-{[(3-chloro-4,5-diethoxyphenyl)methyl]amino}-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-[(3-chloro-4,5-diethoxybenzyl)amino]-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8795618
• LogD (pH = 7.4): 0.76367843
• Log P: 1.1433827
• Molar Refractivity: 84.8976 cm^3
• Polarizability: 33.548637 Å^3
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.16
• LOG S: -2.6
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 9