4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 287466
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: O=[N+]([O-])c1ccc(cc1)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O6/c1-22(2,3)31-21(27)24-19(12-14-13-23-18-7-5-4-6-17(14)18)20(26)30-16-10-8-15(9-11-16)25(28)29/h4-11,13,19,23H,12H2,1-3H3,(H,24,27)/t19-/m0/s1
• InChIKey: LQGKMKBNHAFRBV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate
• Synonyms: Boc-Trp-ONp

Database IDs

• CAS Number: 15160-31-3
• MDL Number: MFCD00022757
• PubChem SID: 180672997
• PubChem CID: 12932252

CALCULATED PROPERTIES

• Acid pKa: 12.899442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.412311
• LogD (pH = 7.4): 4.41231
• Log P: 4.412311
• Molar Refractivity: 111.943 cm^3
• Polarizability: 44.371933 Å^3
• Polar Surface Area: 123.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%