2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(phenoxymethyl)phenyl]propanoate

• ChemBase ID: 182390
• Molecular Formular: C36H33NO7
• Molecular Mass: 591.64972
• Monoisotopic Mass: 591.2257024
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(COc3ccccc3)cc1)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1ccccc1)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C36H33NO7/c1-36(2,3)44-35(40)37-31(20-24-14-16-25(17-15-24)23-41-27-12-8-5-9-13-27)34(39)42-28-18-19-29-30(26-10-6-4-7-11-26)22-33(38)43-32(29)21-28/h4-19,21-22,31H,20,23H2,1-3H3,(H,37,40)/t31-/m0/s1
• InChIKey: MGBFCRVAPGLGMF-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(phenoxymethyl)phenyl]propanoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-[4-(phenoxymethyl)phenyl]propanoate

Database IDs

• PubChem SID: 164238300
• PubChem CID: 16395433

CALCULATED PROPERTIES

• Acid pKa: 12.754045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.183679
• LogD (pH = 7.4): 7.1836777
• Log P: 7.183679
• Molar Refractivity: 174.6551 cm^3
• Polarizability: 64.35909 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds