4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 184290
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(CC)C)C
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-4-15(2)22(25-24(28)29-14-17-8-6-5-7-9-17)23(27)30-18-10-11-19-16(3)12-21(26)31-20(19)13-18/h5-13,15,22H,4,14H2,1-3H3,(H,25,28)/t15?,22-/m1/s1
• InChIKey: PRHPEAUYJYOIBQ-ZZAPORBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240200
• PubChem CID: 16395935

CALCULATED PROPERTIES

• Acid pKa: 13.008658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8293242
• LogD (pH = 7.4): 4.8293233
• Log P: 4.8293242
• Molar Refractivity: 114.0932 cm^3
• Polarizability: 44.521046 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