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

• ChemBase ID: 180845
• Molecular Formular: C19H16FNO6
• Molecular Mass: 373.3318432
• Monoisotopic Mass: 373.09616546
• SMILES: c12c(c(=O)c(co2)Oc2ccc(F)cc2)ccc(c1CN[C@@H](C(=O)O)C)O
• Canonical SMILES: OC(=O)[C@H](NCc1c(O)ccc2c1occ(c2=O)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C19H16FNO6/c1-10(19(24)25)21-8-14-15(22)7-6-13-17(23)16(9-26-18(13)14)27-12-4-2-11(20)3-5-12/h2-7,9-10,21-22H,8H2,1H3,(H,24,25)/t10-/m1/s1
• InChIKey: IBYILYHDYYCSON-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236755
• PubChem CID: 7000814

CALCULATED PROPERTIES

• Acid pKa: 0.8514416
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.28816372
• LogD (pH = 7.4): -1.6785862
• Log P: 0.1944307
• Molar Refractivity: 93.5392 cm^3
• Polarizability: 35.654926 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds