(2R)-2-{[(4-ethyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid

• ChemBase ID: 189484
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c12c(CN[C@@H](C(=O)O)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: C[C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C15H17NO5/c1-3-9-6-13(18)21-14-10(9)4-5-12(17)11(14)7-16-8(2)15(19)20/h4-6,8,16-17H,3,7H2,1-2H3,(H,19,20)/t8-/m1/s1
• InChIKey: BUFZYEWLCDNHGI-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245394
• PubChem CID: 5416659

CALCULATED PROPERTIES

• Acid pKa: 1.1184189
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.67446136
• LogD (pH = 7.4): -1.4771551
• Log P: -0.6440562
• Molar Refractivity: 76.239 cm^3
• Polarizability: 29.42815 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds