3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196073
• Molecular Formular: C34H29NO6
• Molecular Mass: 547.59716
• Monoisotopic Mass: 547.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H29NO6/c1-23-28-18-17-27(21-31(28)41-32(36)29(23)19-24-11-5-2-6-12-24)40-33(37)30(20-25-13-7-3-8-14-25)35-34(38)39-22-26-15-9-4-10-16-26/h2-18,21,30H,19-20,22H2,1H3,(H,35,38)/t30-/m0/s1
• InChIKey: OFRKAZITFQXOPA-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164251983
• PubChem CID: 1800013

CALCULATED PROPERTIES

• Acid pKa: 12.928078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.12751
• LogD (pH = 7.4): 7.1275086
• Log P: 7.12751
• Molar Refractivity: 154.1687 cm^3
• Polarizability: 60.00961 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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