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

• ChemBase ID: 206616
• Molecular Formular: C30H29NO7
• Molecular Mass: 515.55376
• Monoisotopic Mass: 515.19440227
• SMILES: C(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)Cc1ccc(OCc2ccccc2)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C30H29NO7/c1-30(2,3)38-29(34)31-25(28(33)36-24-15-11-22-12-16-27(32)37-26(22)18-24)17-20-9-13-23(14-10-20)35-19-21-7-5-4-6-8-21/h4-16,18,25H,17,19H2,1-3H3,(H,31,34)/t25-/m0/s1
• InChIKey: XEJAIWAOTZLCNE-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262526
• PubChem CID: 1776137

CALCULATED PROPERTIES

• Acid pKa: 12.816239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7504807
• LogD (pH = 7.4): 5.750479
• Log P: 5.7504807
• Molar Refractivity: 141.1024 cm^3
• Polarizability: 54.78328 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds