2-oxo-2H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 220999
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: C(=O)([C@H](NC(=O)OC(C)(C)C)C(C)C)Oc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-11(2)16(20-18(23)26-19(3,4)5)17(22)24-13-8-6-12-7-9-15(21)25-14(12)10-13/h6-11,16H,1-5H3,(H,20,23)/t16-/m1/s1
• InChIKey: RLJHYEQGPURIMT-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276909
• PubChem CID: 7659396

CALCULATED PROPERTIES

• Acid pKa: 12.945064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4148476
• LogD (pH = 7.4): 3.4148464
• Log P: 3.4148476
• Molar Refractivity: 94.4032 cm^3
• Polarizability: 36.809406 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