(2S,3R)-2-{[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-3-hydroxybutanamide

• ChemBase ID: 838642
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c12c(c(cc(=O)o1)CN[C@H](C(=O)N)[C@H](O)C)cc(c(c2)C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NCc1cc(=O)oc2c1cc(C)c(c2)C)O
• InChI: InChI=1S/C16H20N2O4/c1-8-4-12-11(7-18-15(10(3)19)16(17)21)6-14(20)22-13(12)5-9(8)2/h4-6,10,15,18-19H,7H2,1-3H3,(H2,17,21)/t10-,15+/m1/s1
• InChIKey: TYOPRVPXBCQVGQ-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-{[(6,7-dimethyl-2-oxochromen-4-yl)methyl]amino}-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-{[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643612
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86785525
• LogD (pH = 7.4): 0.57661223
• Log P: 0.76399446
• Molar Refractivity: 82.483 cm^3
• Polarizability: 31.807072 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.1
• LOG S: -2.82
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5