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

• ChemBase ID: 195676
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CCC)cc2)C)C
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-4-8-20(25-24(28)29-14-17-9-6-5-7-10-17)23(27)30-18-11-12-19-15(2)16(3)22(26)31-21(19)13-18/h5-7,9-13,20H,4,8,14H2,1-3H3,(H,25,28)
• InChIKey: QLVKXMHVRXJKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251586
• PubChem CID: 3841459

CALCULATED PROPERTIES

• Acid pKa: 12.917438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.859902
• LogD (pH = 7.4): 4.859901
• Log P: 4.859902
• Molar Refractivity: 113.9787 cm^3
• Polarizability: 44.520782 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