(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 205347
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H17NO6/c1-7-4-11(18)14-8(2)10(16(22)23-12(14)5-7)6-13(19)17-9(3)15(20)21/h4-5,9,18H,6H2,1-3H3,(H,17,19)(H,20,21)/t9-/m0/s1
• InChIKey: UVROLOKXJYRRMD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164261257
• PubChem CID: 6851269

CALCULATED PROPERTIES

• Acid pKa: 3.1464431
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0544237
• LogD (pH = 7.4): -2.3666394
• Log P: 1.2759687
• Molar Refractivity: 80.7736 cm^3
• Polarizability: 30.942556 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds