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

• ChemBase ID: 184839
• 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)C(CC)C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H21NO6/c1-4-10(2)17(18(22)23)19-15(20)9-24-12-5-6-13-11(3)7-16(21)25-14(13)8-12/h5-8,10,17H,4,9H2,1-3H3,(H,19,20)(H,22,23)/t10?,17-/m0/s1
• InChIKey: DTHHZOZRIKDHGM-LKDXBUKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240749
• PubChem CID: 16396098

CALCULATED PROPERTIES

• Acid pKa: 3.4188106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12903558
• LogD (pH = 7.4): -1.1994736
• Log P: 2.1986113
• Molar Refractivity: 89.2724 cm^3
• Polarizability: 34.738274 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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