(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 220958
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)C)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H17NO6/c1-8-9(2)16(21)23-13-6-11(4-5-12(8)13)22-7-14(18)17-10(3)15(19)20/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1
• InChIKey: IOZTWTWYWNPNFR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276868
• PubChem CID: 24279869

CALCULATED PROPERTIES

• Acid pKa: 3.1318605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.078932
• LogD (pH = 7.4): -2.1945834
• Log P: 1.2620977
• Molar Refractivity: 80.0329 cm^3
• Polarizability: 31.081005 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds