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

• ChemBase ID: 39206
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1ccc2c(c1)c(cn2C)CC(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)18-13(15(20)21)9-11-10-19(4)14-8-6-5-7-12(11)14/h5-8,10,13H,9H2,1-4H3,(H,18,22)(H,20,21)
• InChIKey: OHPBREBKPBFZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682372
• PubChem SID: 161002513
• PubChem CID: 13821418

CALCULATED PROPERTIES

• Acid pKa: 4.1647615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5400603
• LogD (pH = 7.4): -0.16497043
• Log P: 2.8921504
• Molar Refractivity: 85.9725 cm^3
• Polarizability: 34.43256 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false