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

• ChemBase ID: 181229
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c12c(c(=O)c(co2)Oc2ccccc2)ccc(c1CN[C@H](C(=O)O)C)O
• Canonical SMILES: OC(=O)[C@@H](NCc1c(O)ccc2c1occ(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C19H17NO6/c1-11(19(23)24)20-9-14-15(21)8-7-13-17(22)16(10-25-18(13)14)26-12-5-3-2-4-6-12/h2-8,10-11,20-21H,9H2,1H3,(H,23,24)/t11-/m0/s1
• InChIKey: NTFZCLCPHOBFSK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237139
• PubChem CID: 6351360

CALCULATED PROPERTIES

• Acid pKa: 0.85144156
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.430866
• LogD (pH = 7.4): -1.8212883
• Log P: 0.05172876
• Molar Refractivity: 93.3228 cm^3
• Polarizability: 35.918587 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds