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

• ChemBase ID: 195094
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H17NO6/c1-3-10-6-15(19)23-13-7-11(4-5-12(10)13)22-8-14(18)17-9(2)16(20)21/h4-7,9H,3,8H2,1-2H3,(H,17,18)(H,20,21)/t9-/m0/s1
• InChIKey: LTQDSTMTYWKRKA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251004
• PubChem CID: 5417089

CALCULATED PROPERTIES

• Acid pKa: 3.1330988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0287607
• LogD (pH = 7.4): -2.145374
• Log P: 1.311116
• Molar Refractivity: 80.2768 cm^3
• Polarizability: 31.08112 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds