3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196831
• Molecular Formular: C32H33NO6
• Molecular Mass: 527.60752
• Monoisotopic Mass: 527.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H33NO6/c1-20-24-16-17-27(21(2)28(24)38-29(34)25(20)18-22-12-8-6-9-13-22)37-30(35)26(19-23-14-10-7-11-15-23)33-31(36)39-32(3,4)5/h6-17,26H,18-19H2,1-5H3,(H,33,36)/t26-/m0/s1
• InChIKey: NHVMCNGIAPBVSB-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252741
• PubChem CID: 1749727

CALCULATED PROPERTIES

• Acid pKa: 13.03275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.970418
• LogD (pH = 7.4): 6.970417
• Log P: 6.970418
• Molar Refractivity: 148.4029 cm^3
• Polarizability: 57.709747 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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