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

• ChemBase ID: 133073
• Molecular Formular: C18H33N3O6S
• Molecular Mass: 419.53612
• Monoisotopic Mass: 419.20900679
• SMILES: CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
• InChIKey: MJWCZWAVSJZQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-(octylsulfanyl)ethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: S-octylglutathione
• Synonyms: S-Octylglutathione

Database IDs

• CAS Number: 24435-27-6
• MDL Number: MFCD00056737
• PubChem SID: 24898020; 162227350
• PubChem CID: 4158661

CALCULATED PROPERTIES

• Acid pKa: 1.8122584
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.140559
• LogD (pH = 7.4): -4.6862764
• Log P: -1.4899064
• Molar Refractivity: 106.0927 cm^3
• Polarizability: 42.031105 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - O5502

Biochem/physiol Actions
S-octylglutathione is a competitive inhibitor for glutathione S-transferases.