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

• ChemBase ID: 197748
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-12-8-17(22)26-15-9-13(6-7-14(12)15)25-10-16(21)20-18(11(2)3)19(23)24/h6-9,11,18H,4-5,10H2,1-3H3,(H,20,21)(H,23,24)/t18-/m0/s1
• InChIKey: KMKKEMAIPHSTFA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253658
• PubChem CID: 1751803

CALCULATED PROPERTIES

• Acid pKa: 3.3302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48902157
• LogD (pH = 7.4): -0.7763488
• Log P: 2.64318
• Molar Refractivity: 93.8734 cm^3
• Polarizability: 36.56894 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds