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

• ChemBase ID: 205419
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C21H19NO7/c1-12(21(25)26)22-19(23)11-28-15-7-8-16-17(10-20(24)29-18(16)9-15)13-3-5-14(27-2)6-4-13/h3-10,12H,11H2,1-2H3,(H,22,23)(H,25,26)/t12-/m0/s1
• InChIKey: FOJIZJIRMSGICC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261329
• PubChem CID: 6352066

CALCULATED PROPERTIES

• Acid pKa: 3.1166134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5125329
• LogD (pH = 7.4): -1.6163195
• Log P: 1.84268
• Molar Refractivity: 111.4097 cm^3
• Polarizability: 39.47462 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds