4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196291
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-14(2)21(25-24(28)29-13-17-8-6-5-7-9-17)23(27)30-19-11-10-18-15(3)12-20(26)31-22(18)16(19)4/h5-12,14,21H,13H2,1-4H3,(H,25,28)/t21-/m0/s1
• InChIKey: SOTPXWFSZZXPCV-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164252201
• PubChem CID: 1800517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.898177
• LogD (pH = 7.4): 4.898176
• Log P: 4.898177
• Molar Refractivity: 114.5334 cm^3
• Polarizability: 44.447586 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.039868

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds