ethyl 3-[5-(benzyloxy)-1H-indol-3-yl]-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 51897
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(c2c([nH]c1)ccc(c2)OCc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cc(OCc1ccccc1)cc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30N2O5/c1-5-30-23(28)22(27-24(29)32-25(2,3)4)13-18-15-26-21-12-11-19(14-20(18)21)31-16-17-9-7-6-8-10-17/h6-12,14-15,22,26H,5,13,16H2,1-4H3,(H,27,29)
• InChIKey: RXDLNDKTYFWUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[5-(benzyloxy)-1H-indol-3-yl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[5-(benzyloxy)-1H-indol-3-yl]-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: Ethyl 3-[5-(benzyloxy)-1H-indol-3-yl]-2-[(tert-butoxycarbonyl)amino]propanoate; 5-(Benzyloxy)-DL-tryptophan ethyl ester, N-BOC protected 95+%; Ethyl 3-[5-(benzyloxy)-1H-indol-3-yl]-2-{[(tert-butoxy)carbonyl]amino}propanoate

Database IDs

• MDL Number: MFCD16890130
• PubChem SID: 162056660
• PubChem CID: 49757479

CALCULATED PROPERTIES

• Acid pKa: 13.295652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7379785
• LogD (pH = 7.4): 4.737978
• Log P: 4.7379785
• Molar Refractivity: 121.6693 cm^3
• Polarizability: 48.714252 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%