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

• ChemBase ID: 194931
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18-22-13-12-21(16-25(22)35-28(33)23(18)14-19-8-4-2-5-9-19)34-17-26(30)29-24(27(31)32)15-20-10-6-3-7-11-20/h2-13,16,24H,14-15,17H2,1H3,(H,29,30)(H,31,32)/t24-/m0/s1
• InChIKey: KTZOKINREVUDBT-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250841
• PubChem CID: 1798481

CALCULATED PROPERTIES

• Acid pKa: 3.4047108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.413728
• LogD (pH = 7.4): 1.0950751
• Log P: 4.4967966
• Molar Refractivity: 129.3479 cm^3
• Polarizability: 50.174522 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds