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

• ChemBase ID: 195590
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)C(C)C
• InChI: InChI=1S/C22H29NO6/c1-11(2)17(23-21(26)29-22(6,7)8)20(25)27-16-10-9-15-12(3)13(4)19(24)28-18(15)14(16)5/h9-11,17H,1-8H3,(H,23,26)/t17-/m0/s1
• InChIKey: AYFVVVNUFIFNAW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251500
• PubChem CID: 1798966

CALCULATED PROPERTIES

• Acid pKa: 13.017339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6232142
• LogD (pH = 7.4): 4.6232133
• Log P: 4.6232142
• Molar Refractivity: 108.0835 cm^3
• Polarizability: 42.237736 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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