(2S)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 181297
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c12c(c(=O)c(co2)Oc2ccccc2)ccc(c1CN[C@H](C(=O)O)Cc1ccccc1)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NCc1c(O)ccc2c1occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C25H21NO6/c27-21-12-11-18-23(28)22(32-17-9-5-2-6-10-17)15-31-24(18)19(21)14-26-20(25(29)30)13-16-7-3-1-4-8-16/h1-12,15,20,26-27H,13-14H2,(H,29,30)/t20-/m0/s1
• InChIKey: ZVCXOHIZHLNYNV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164237207
• PubChem CID: 5452439

CALCULATED PROPERTIES

• Acid pKa: 1.1198108
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2259244
• LogD (pH = 7.4): -0.16417915
• Log P: 1.7063577
• Molar Refractivity: 117.9418 cm^3
• Polarizability: 45.478497 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds