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

• ChemBase ID: 197074
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CCC)C)C
• Canonical SMILES: CCCC(C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-4-8-18(25-24(28)29-14-17-9-6-5-7-10-17)23(27)31-20-12-15(2)11-19-22(20)16(3)13-21(26)30-19/h5-7,9-13,18H,4,8,14H2,1-3H3,(H,25,28)
• InChIKey: NAUFTYJHKOQPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252984
• PubChem CID: 3767634

CALCULATED PROPERTIES

• Acid pKa: 13.057458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9777727
• LogD (pH = 7.4): 4.977772
• Log P: 4.9777727
• Molar Refractivity: 114.6628 cm^3
• Polarizability: 44.447647 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds