3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196978
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=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)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C(C)C
• InChI: InChI=1S/C22H29NO6/c1-11(2)18(23-21(26)29-22(6,7)8)20(25)28-16-10-12(3)9-15-17(16)13(4)14(5)19(24)27-15/h9-11,18H,1-8H3,(H,23,26)/t18-/m0/s1
• InChIKey: UDQXDISHJMFUFI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164252888
• PubChem CID: 1750055

CALCULATED PROPERTIES

• Acid pKa: 13.134112
• 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: 42.2378 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