2-amino-4-{[({[(2-amino-2-carboxyethyl)sulfanyl]methyl}sulfanyl)[(carboxymethyl)carbamoyl]methyl]carbamoyl}butanoic acid

• ChemBase ID: 165321
• Molecular Formular: C13H22N4O8S2
• Molecular Mass: 426.46578
• Monoisotopic Mass: 426.08790568
• SMILES: NC(CCC(=O)NC(C(=O)NCC(=O)O)SCSCC(C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)SCSCC(C(=O)O)N
• InChI: InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-8(18)17-11(10(21)16-3-9(19)20)27-5-26-4-7(15)13(24)25/h6-7,11H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)
• InChIKey: YIFLLPIRYQDMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[({[(2-amino-2-carboxyethyl)sulfanyl]methyl}sulfanyl)[(carboxymethyl)carbamoyl]methyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 2-amino-4-{[({[(2-amino-2-carboxyethyl)sulfanyl]methyl}sulfanyl)(carboxymethylcarbamoyl)methyl]carbamoyl}butanoic acid
• Synonyms: CYSH-GSH; L-Cysteine-glutathione Disulfide

Database IDs

• CAS Number: 13081-14-6
• PubChem SID: 162259454
• PubChem CID: 71315146

CALCULATED PROPERTIES

• Acid pKa: 1.4475567
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -9.15561
• LogD (pH = 7.4): -10.63964
• Log P: -7.418585
• Molar Refractivity: 94.9698 cm^3
• Polarizability: 38.20322 Å^3
• Polar Surface Area: 222.14 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >220°C dec.

Safety Information

• Storage Condition: -20°C Freezer