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

• ChemBase ID: 197986
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(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
• InChI: InChI=1S/C20H25NO6/c1-10-11(2)17(22)26-16-12(3)15(9-8-14(10)16)25-18(23)13(4)21-19(24)27-20(5,6)7/h8-9,13H,1-7H3,(H,21,24)/t13-/m0/s1
• InChIKey: AESIJEFYMLWLHD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253896
• PubChem CID: 1752141

CALCULATED PROPERTIES

• Acid pKa: 12.94387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7357187
• LogD (pH = 7.4): 3.7357178
• Log P: 3.735719
• Molar Refractivity: 99.0879 cm^3
• Polarizability: 38.568996 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