(2S)-6-amino-2-[(2R)-2-[(4S)-4-amino-4-carboxy(,1,2,3,4-13C5)butanamido]-3-sulfanylpropanamido]hexanoic acid

• ChemBase ID: 169688
• Molecular Formular: C14H26N4O6S
• Molecular Mass: 384.40112309
• Monoisotopic Mass: 384.17111466
• SMILES: C(C[C@H](NC(=O)[C@H](CS)N[13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2])C(=O)O)CCN
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](N[13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2])CS
• InChI: InChI=1S/C14H26N4O6S/c15-6-2-1-3-9(14(23)24)18-12(20)10(7-25)17-11(19)5-4-8(16)13(21)22/h8-10,25H,1-7,15-16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1/i4+1,5+1,8+1,11+1,13+1,16+1
• InChIKey: QVQXRPXVRNLLEO-FSSWEWTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2R)-2-[(4S)-4-amino-4-carboxy(,1,2,3,4-^1^3C₅)butanamido]-3-sulfanylpropanamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-[(2R)-2-[(4S)-4-amino-4-carboxy(,1,2,3,4-^1^3C₅)butanamido]-3-sulfanylpropanamido]hexanoic acid
• Synonyms: N2-(N-L-γ-Glutamyl-L-cysteinyl)-L-lysine-13C5,15N; L-γ-Glutamyl-L-cysteinyl-L-lysine-13C5,15N

Database IDs

• PubChem SID: 162263820
• PubChem CID: 46780444

CALCULATED PROPERTIES

• Acid pKa: 1.9355053
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -6.6183295
• LogD (pH = 7.4): -6.619717
• Log P: -6.6148686
• Molar Refractivity: 90.921 cm^3
• Polarizability: 36.256172 Å^3
• Polar Surface Area: 184.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - G597102

An isotopically labelled trapping agent, methods for detecting reactive metabolites and methods of identifying drug candidates. More specifically, the isotopically labelled trapping agent and methods for detecting reactive metabolites may be used to detec

REFERENCES

• Anderson, M.E., et al.: Methods Enzymology, 113, 549 (1985)
• Adang, A.E.P., et al.: Biochem. J., et al.: 255, 715 (1985)
• Mansoor, M.A., et al.: Anal. Biochem., 200, 218 (1985)
• Schofield, D., et al.: Clin. Sci., 85, 213 (1985)