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

• ChemBase ID: 207312
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-12-9-16(28-3)19-13(2)15(22(27)29-17(19)10-12)11-18(24)23-20(21(25)26)14-7-5-4-6-8-14/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: JFMINVBDFYTFLG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263222
• PubChem CID: 1779344

CALCULATED PROPERTIES

• Acid pKa: 3.212628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5241043
• LogD (pH = 7.4): -0.65366924
• Log P: 2.789528
• Molar Refractivity: 105.1199 cm^3
• Polarizability: 40.53246 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