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

• ChemBase ID: 198087
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)Cc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-15-12-20-22(16(2)17(3)23(28)31-20)21(13-15)32-24(29)19(14-18-10-8-7-9-11-18)27-25(30)33-26(4,5)6/h7-13,19H,14H2,1-6H3,(H,27,30)/t19-/m0/s1
• InChIKey: SEEMSBFOMQPXDN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253997
• PubChem CID: 1752402

CALCULATED PROPERTIES

• Acid pKa: 13.136172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.392045
• LogD (pH = 7.4): 5.3920445
• Log P: 5.392045
• Molar Refractivity: 123.7069 cm^3
• Polarizability: 48.12682 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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