4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 183376
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)CC(C)C)C
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-15(2)11-20(25-24(28)29-14-17-7-5-4-6-8-17)23(27)30-18-9-10-19-16(3)12-22(26)31-21(19)13-18/h4-10,12-13,15,20H,11,14H2,1-3H3,(H,25,28)/t20-/m1/s1
• InChIKey: AWFOXBLOGRTBOA-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164239286
• PubChem CID: 1555519

CALCULATED PROPERTIES

• Acid pKa: 13.025837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7513704
• LogD (pH = 7.4): 4.7513695
• Log P: 4.7513704
• Molar Refractivity: 114.1702 cm^3
• Polarizability: 44.52105 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