2-{[(tert-butoxy)carbonyl]amino}-3-(4-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 39207
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1ccc2c(c1C)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1c(C)ccc2
• InChI: InChI=1S/C17H22N2O4/c1-10-6-5-7-12-14(10)11(9-18-12)8-13(15(20)21)19-16(22)23-17(2,3)4/h5-7,9,13,18H,8H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: JEWGAIHROWITPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(4-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(4-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: Boc-4-methyl-DL-tryptophan

Database IDs

• MDL Number: MFCD09750498
• PubChem SID: 161002514
• PubChem CID: 46737429

CALCULATED PROPERTIES

• Acid pKa: 4.1887417
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8525497
• LogD (pH = 7.4): 0.14081056
• Log P: 3.1818957
• Molar Refractivity: 86.117 cm^3
• Polarizability: 34.435375 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false