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

• ChemBase ID: 197410
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-12-13(2)22(27)29-18-11-16(9-10-17(12)18)28-14(3)20(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-11,14,19H,1-3H3,(H,23,24)(H,25,26)/t14?,19-/m0/s1
• InChIKey: YMWHXDPWLXIIJF-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253320
• PubChem CID: 16398960

CALCULATED PROPERTIES

• Acid pKa: 3.3089213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0241416
• LogD (pH = 7.4): -0.2256768
• Log P: 3.198527
• Molar Refractivity: 104.3908 cm^3
• Polarizability: 40.604748 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds