methyl 2-amino-3-(1H-indol-3-yl)-2-methyl(1-14C)propanoate

• ChemBase ID: 174457
• Molecular Formular: C13H16N2O2
• Molecular Mass: 234.27088199
• Monoisotopic Mass: 234.12441975
• SMILES: c1ccc2c(c1)[nH]cc2CC([14C](=O)OC)(N)C
• Canonical SMILES: CO[14C](=O)C(Cc1c[nH]c2c1cccc2)(N)C
• InChI: InChI=1S/C13H16N2O2/c1-13(14,12(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15H,7,14H2,1-2H3/i12+2
• InChIKey: RCUNGDZWHFRBBP-HVRMQOCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(1H-indol-3-yl)-2-methyl(1-^1^4C)propanoate
• IUPAC Traditional name: methyl 2-amino-3-(1H-indol-3-yl)-2-methyl(1-^1^4C)propanoate
• Synonyms: α-Methyltryptophan-carboxy-14C Methyl Ester; α-Methyl-D,L-tryptophan-1-14C Methyl Ester

Database IDs

• CAS Number: 210357-35-0
• PubChem SID: 164230367
• PubChem CID: 71750656

CALCULATED PROPERTIES

• Acid pKa: 16.142262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09252223
• LogD (pH = 7.4): 1.5534997
• Log P: 1.755037
• Molar Refractivity: 65.6852 cm^3
• Polarizability: 27.042377 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Crystalline Solid

DETAILS

Toronto Research Chemicals - M332200

A tryptophan derivative as tachykinin antagonist.

REFERENCES

• Marcus, A., et al.: J. Biol. Chem., 280, 11569 (2005)