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

• ChemBase ID: 183388
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCCC)C
• Canonical SMILES: CCCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H21NO6/c1-3-4-5-14(18(22)23)19-16(20)10-24-12-6-7-13-11(2)8-17(21)25-15(13)9-12/h6-9,14H,3-5,10H2,1-2H3,(H,19,20)(H,22,23)/t14-/m0/s1
• InChIKey: MRQFALPDHDHSRP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239298
• PubChem CID: 1556303

CALCULATED PROPERTIES

• Acid pKa: 3.4226463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21230395
• LogD (pH = 7.4): -1.118873
• Log P: 2.278207
• Molar Refractivity: 89.4018 cm^3
• Polarizability: 34.738274 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