2-{[(tert-butoxy)carbonyl]amino}-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 39214
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: c1(ccc2c(c1)c(c([nH]2)C)CC(C(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)c(CC(C(=O)O)NC(=O)OC(C)(C)C)c([nH]2)C
• InChI: InChI=1S/C18H24N2O5/c1-10-12(13-8-11(24-5)6-7-14(13)19-10)9-15(16(21)22)20-17(23)25-18(2,3)4/h6-8,15,19H,9H2,1-5H3,(H,20,23)(H,21,22)
• InChIKey: GLKSHZNZQVZZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
• Synonyms: Boc-5-methoxy-2-methyl-DL-tryptophan

Database IDs

• MDL Number: MFCD02682364
• PubChem SID: 161002521
• PubChem CID: 46737430

CALCULATED PROPERTIES

• Acid pKa: 3.9744263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1763148
• LogD (pH = 7.4): -0.46318987
• Log P: 2.7103646
• Molar Refractivity: 92.6887 cm^3
• Polarizability: 36.96201 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false