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

• ChemBase ID: 197246
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6/c1-10-11(2)16(21)25-15-9-13(7-8-14(10)15)24-17(22)12(3)20-18(23)26-19(4,5)6/h7-9,12H,1-6H3,(H,20,23)/t12-/m0/s1
• InChIKey: BNRSVJUXWHOFGX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253156
• PubChem CID: 1750709

CALCULATED PROPERTIES

• Acid pKa: 12.847104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2222974
• LogD (pH = 7.4): 3.222296
• Log P: 3.2222974
• Molar Refractivity: 94.0467 cm^3
• Polarizability: 36.808353 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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