3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 196740
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc2)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-12(2)10-17(23-21(26)29-22(5,6)7)20(25)27-15-8-9-16-13(3)14(4)19(24)28-18(16)11-15/h8-9,11-12,17H,10H2,1-7H3,(H,23,26)/t17-/m0/s1
• InChIKey: IGRPKUZCQJKTGK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164252650
• PubChem CID: 1749502

CALCULATED PROPERTIES

• Acid pKa: 13.001481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4764075
• LogD (pH = 7.4): 4.4764066
• Log P: 4.4764075
• Molar Refractivity: 107.7203 cm^3
• Polarizability: 42.310665 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