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

• ChemBase ID: 196113
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C26H29NO6/c1-15-19-12-13-21(31-23(28)17(3)27-25(30)33-26(4,5)6)16(2)22(19)32-24(29)20(15)14-18-10-8-7-9-11-18/h7-13,17H,14H2,1-6H3,(H,27,30)/t17-/m0/s1
• InChIKey: GPQXSXAILYWGKY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252023
• PubChem CID: 5581147

CALCULATED PROPERTIES

• Acid pKa: 12.943229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3140917
• LogD (pH = 7.4): 5.3140903
• Log P: 5.3140917
• Molar Refractivity: 123.7839 cm^3
• Polarizability: 48.12627 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