(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 198700
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-22-13-14-25(19(2)27(22)36-29(34)23(18)15-20-9-5-3-6-10-20)35-17-26(31)30-24(28(32)33)16-21-11-7-4-8-12-21/h3-14,24H,15-17H2,1-2H3,(H,30,31)(H,32,33)/t24-/m0/s1
• InChIKey: XKWILXCQJFNUJH-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164254610
• PubChem CID: 1753226

CALCULATED PROPERTIES

• Acid pKa: 3.512187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.030263
• LogD (pH = 7.4): 1.6385071
• Log P: 5.010218
• Molar Refractivity: 134.3891 cm^3
• Polarizability: 51.939842 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds