3-[(2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamido]propanoic acid

• ChemBase ID: 220016
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)NCCC(=O)O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)NCCC(=O)O)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H20N2O7/c1-10-7-17(24)27-14-8-12(3-4-13(10)14)26-9-15(21)20-11(2)18(25)19-6-5-16(22)23/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,19,25)(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: BBGJYUQTRNICGI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamido]propanoic acid
• IUPAC Traditional name: 3-[(2S)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanamido]propanoic acid

Database IDs

• PubChem SID: 164275926
• PubChem CID: 17571877

CALCULATED PROPERTIES

• Acid pKa: 4.080409
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4341755
• LogD (pH = 7.4): -3.1128867
• Log P: -0.0017232377
• Molar Refractivity: 93.1787 cm^3
• Polarizability: 36.028587 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds