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

• ChemBase ID: 194915
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-17-9-8-16(28-12-20(24)23-14(2)21(25)26)11-19(17)29-22(27)18(13)10-15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t14-/m0/s1
• InChIKey: VIVZFPPUBJVMRN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250825
• PubChem CID: 1798439

CALCULATED PROPERTIES

• Acid pKa: 3.1308508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49850038
• LogD (pH = 7.4): -0.61636645
• Log P: 2.8404703
• Molar Refractivity: 104.7289 cm^3
• Polarizability: 40.608143 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