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

• ChemBase ID: 197454
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: C(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-23(2,3)30-22(27)24-18(13-15-7-5-4-6-8-15)21(26)28-17-11-9-16-10-12-20(25)29-19(16)14-17/h4-12,14,18H,13H2,1-3H3,(H,24,27)/t18-/m0/s1
• InChIKey: PZBITWXFNMJLOS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253364
• PubChem CID: 1751133

CALCULATED PROPERTIES

• Acid pKa: 12.972512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1836786
• LogD (pH = 7.4): 4.1836777
• Log P: 4.1836786
• Molar Refractivity: 110.0266 cm^3
• Polarizability: 42.68846 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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