3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 195866
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)C(NC(=O)OCc1ccccc1)CC)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-4-24(31-30(34)35-18-22-13-9-6-10-14-22)29(33)37-26-16-19(2)15-25-27(26)20(3)23(28(32)36-25)17-21-11-7-5-8-12-21/h5-16,24H,4,17-18H2,1-3H3,(H,31,34)
• InChIKey: OEIUJEHBIFAQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164251776
• PubChem CID: 4252582

CALCULATED PROPERTIES

• Acid pKa: 13.007838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5071273
• LogD (pH = 7.4): 6.5071263
• Log P: 6.5071273
• Molar Refractivity: 139.1149 cm^3
• Polarizability: 54.023926 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds