3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 196306
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCCNC(=O)OCc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-20-24-15-16-26(21(2)28(24)37-29(33)25(20)18-22-10-5-3-6-11-22)36-27(32)14-9-17-31-30(34)35-19-23-12-7-4-8-13-23/h3-8,10-13,15-16H,9,14,17-19H2,1-2H3,(H,31,34)
• InChIKey: BJZJWXPRYLVIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164252216
• PubChem CID: 1800542

CALCULATED PROPERTIES

• Acid pKa: 15.083975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9415145
• LogD (pH = 7.4): 5.9415145
• Log P: 5.9415145
• Molar Refractivity: 139.5514 cm^3
• Polarizability: 54.024033 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds