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

• ChemBase ID: 195598
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)CCNC(=O)OCc1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-19-15-24(35-26(31)13-14-30-29(33)34-18-22-11-7-4-8-12-22)27-20(2)23(28(32)36-25(27)16-19)17-21-9-5-3-6-10-21/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33)
• InChIKey: SRTLYAFFUJPSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251508
• PubChem CID: 1798988

CALCULATED PROPERTIES

• Acid pKa: 14.654831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6528535
• LogD (pH = 7.4): 5.6528535
• Log P: 5.6528535
• Molar Refractivity: 134.7964 cm^3
• Polarizability: 52.183563 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