4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196572
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C26H29NO6/c1-6-18-15-22(28)31-20-12-16(2)13-21(23(18)20)32-24(29)19(14-17-10-8-7-9-11-17)27-25(30)33-26(3,4)5/h7-13,15,19H,6,14H2,1-5H3,(H,27,30)/t19-/m0/s1
• InChIKey: PBCDGYRVIRVLKR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164252482
• PubChem CID: 1801201

CALCULATED PROPERTIES

• Acid pKa: 13.136828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4410634
• LogD (pH = 7.4): 5.441063
• Log P: 5.4410634
• Molar Refractivity: 123.9508 cm^3
• Polarizability: 48.126934 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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