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

• ChemBase ID: 192048
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12oc(=O)c(c(c2ccc(c1CN[C@@H](C(=O)O)Cc1ccccc1)O)C)C
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C21H21NO5/c1-12-13(2)21(26)27-19-15(12)8-9-18(23)16(19)11-22-17(20(24)25)10-14-6-4-3-5-7-14/h3-9,17,22-23H,10-11H2,1-2H3,(H,24,25)/t17-/m1/s1
• InChIKey: LNQHLDWJEICHGF-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(7-hydroxy-3,4-dimethyl-2-oxo-2H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-{[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164247958
• PubChem CID: 11963712

CALCULATED PROPERTIES

• Acid pKa: 1.3227232
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.93210894
• LogD (pH = 7.4): 0.12171319
• Log P: 0.96296793
• Molar Refractivity: 100.6141 cm^3
• Polarizability: 38.983334 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds