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

• ChemBase ID: 195900
• 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)[C@@H](CC)C)cc2)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-8-12(2)18(23-21(26)29-22(5,6)7)20(25)27-15-9-10-16-13(3)14(4)19(24)28-17(16)11-15/h9-12,18H,8H2,1-7H3,(H,23,26)/t12-,18+/m1/s1
• InChIKey: PJVNDTSZOIYHLM-XIKOKIGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251810
• PubChem CID: 7083620

CALCULATED PROPERTIES

• Acid pKa: 12.984377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5543613
• LogD (pH = 7.4): 4.5543604
• Log P: 4.5543613
• Molar Refractivity: 107.6433 cm^3
• Polarizability: 42.31066 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