(2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 195135
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: Cc1c(OCC(=O)N[C@H](C(=O)O)C)ccc2c1oc(=O)cc2CCC
• InChI: InChI=1S/C18H21NO6/c1-4-5-12-8-16(21)25-17-10(2)14(7-6-13(12)17)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: UCZBPOCHBOFXRS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164251045
• PubChem CID: 5417090

CALCULATED PROPERTIES

• Acid pKa: 3.2895596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07634761
• LogD (pH = 7.4): -1.159186
• Log P: 2.269106
• Molar Refractivity: 89.919 cm^3
• Polarizability: 34.666397 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