(2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase ID: 59778
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H17NO6/c1-12-9-18(23)27-16-10-14(7-8-15(12)16)26-11-17(22)21-19(20(24)25)13-5-3-2-4-6-13/h2-10,19H,11H2,1H3,(H,21,22)(H,24,25)/t19-/m0/s1
• InChIKey: FLFMAUXSEZIPNJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid
• Synonyms: (2S)-({[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-acetyl}amino)(phenyl)acetic acid

Database IDs

• MDL Number: MFCD18064668
• PubChem SID: 162064541
• PubChem CID: 1788104

CALCULATED PROPERTIES

• Acid pKa: 3.2347445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.010379399
• LogD (pH = 7.4): -1.2049214
• Log P: 2.2342124
• Molar Refractivity: 95.5398 cm^3
• Polarizability: 36.936996 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false