(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 797136
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C(=O)([C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
• InChIKey: NFVNYBJCJGKVQK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: boc-tryptophan
• Synonyms: (S)-2-((tert-Butoxycarbonyl)aMino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• CAS Number: 13139-14-5

CALCULATED PROPERTIES

• Acid pKa: 4.1291847
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2825541
• LogD (pH = 7.4): -0.41189218
• Log P: 2.6684744
• Molar Refractivity: 81.0758 cm^3
• Polarizability: 32.673122 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%