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

• ChemBase ID: 191810
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)C)cc(c2)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-12-8-16(21)25-14-7-10(2)6-13(17(12)14)24-9-15(20)19-11(3)18(22)23/h6-8,11H,4-5,9H2,1-3H3,(H,19,20)(H,22,23)/t11-/m0/s1
• InChIKey: HEYHSWAOCOLNIY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247720
• PubChem CID: 905961

CALCULATED PROPERTIES

• Acid pKa: 3.0784197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12149622
• LogD (pH = 7.4): -1.1954035
• Log P: 2.269106
• Molar Refractivity: 89.919 cm^3
• Polarizability: 34.666462 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds