4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 196193
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-12(2)10-16(23-21(26)29-22(5,6)7)20(25)27-17-9-8-15-13(3)11-18(24)28-19(15)14(17)4/h8-9,11-12,16H,10H2,1-7H3,(H,23,26)/t16-/m0/s1
• InChIKey: DEGCNLYXHMJPKO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164252103
• PubChem CID: 1800293

CALCULATED PROPERTIES

• Acid pKa: 13.1507435
• 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: 42.238 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