(2S)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 206258
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cccc3
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C25H21NO6/c1-15-21(12-11-18-17-9-5-6-10-19(17)25(30)32-23(15)18)31-14-22(27)26-20(24(28)29)13-16-7-3-2-4-8-16/h2-12,20H,13-14H2,1H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: VCXROLZIPAFETE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164262168
• PubChem CID: 1807265

CALCULATED PROPERTIES

• Acid pKa: 3.6334887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.015827
• LogD (pH = 7.4): 0.5478093
• Log P: 3.8788683
• Molar Refractivity: 116.4445 cm^3
• Polarizability: 46.06822 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