(2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 220888
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C20H17NO7/c1-11(20(25)26)21-18(24)10-27-13-7-14(22)19-15(23)9-16(28-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,22H,10H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1
• InChIKey: MXXQXBDVBNDFRL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164276798
• PubChem CID: 42506973

CALCULATED PROPERTIES

• Acid pKa: 2.7595146
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.57862955
• LogD (pH = 7.4): -1.4290158
• Log P: 2.0976129
• Molar Refractivity: 98.7973 cm^3
• Polarizability: 37.563736 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds