2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

• ChemBase ID: 102470
• Molecular Formular: C10H17N3O6S
• Molecular Mass: 307.32348
• Monoisotopic Mass: 307.08380628
• SMILES: NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
• Canonical SMILES: SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)
• InChIKey: RWSXRVCMGQZWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: L-glutathione; reduced glutathione
• Synonyms: β-L-Glutamyl-L-cysteinyl-glycine; GSH; GLUTATHIONE REDUCED; 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid; β-L-Glutamyl-L-cysteinylglycine

Database IDs

• CAS Number: 70-18-8
• EC Number: 200-725-4
• MDL Number: MFCD00002631
• PubChem SID: 162088138
• PubChem CID: 745

CALCULATED PROPERTIES

• Acid pKa: 1.9366095
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -6.550201
• LogD (pH = 7.4): -8.083546
• Log P: -4.884694
• Molar Refractivity: 69.1149 cm^3
• Polarizability: 27.466314 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 192 - 195°C; 192-195°C
• Hydrophobicity(logP): -3.051

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen
• RTECS: MC0556000

Product Information

• Purity: 95%; 98-100%

DETAILS

MP Biomedicals - 02194679

Cell Culture Reagent
Crystalline
Purity: 98-100%
Useful tripeptide involved in many aspects of metabolism, including transport of γ-glutamyl amino acids and reductive cleavage of disulfide bonds.

MP Biomedicals - 02101814

Crystalline
Purity: 98-100%
Useful tripeptide involved in many aspects of metabolism, including transport of ?-glutamyl amino acids and reductive cleavage of disulfide bonds