4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 197822
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc(c2)C
• InChI: InChI=1S/C20H25NO6/c1-7-13-10-16(22)25-14-8-11(2)9-15(17(13)14)26-18(23)12(3)21-19(24)27-20(4,5)6/h8-10,12H,7H2,1-6H3,(H,21,24)/t12-/m0/s1
• InChIKey: NTLQJUPASABMIE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253732
• PubChem CID: 1751966

CALCULATED PROPERTIES

• Acid pKa: 13.069801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.784737
• LogD (pH = 7.4): 3.7847362
• Log P: 3.784737
• Molar Refractivity: 99.3318 cm^3
• Polarizability: 38.569176 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