4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 197602
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-12(2)8-15(23-21(26)29-22(5,6)7)20(25)28-17-10-13(3)9-16-19(17)14(4)11-18(24)27-16/h9-12,15H,8H2,1-7H3,(H,23,26)/t15-/m0/s1
• InChIKey: XDABKPOFLNHEKU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164253512
• PubChem CID: 1751379

CALCULATED PROPERTIES

• Acid pKa: 13.151122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5942783
• LogD (pH = 7.4): 4.594278
• Log P: 4.5942783
• Molar Refractivity: 108.4044 cm^3
• Polarizability: 42.23806 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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