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

• ChemBase ID: 131246
• Molecular Formular: C14H25N3O6S
• Molecular Mass: 363.4298
• Monoisotopic Mass: 363.14640654
• SMILES: CCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: CCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)
• InChIKey: YGCGHOZSELIPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[2-(butylsulfanyl)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 2-amino-4-{[2-(butylsulfanyl)-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid
• Synonyms: S-Butylglutathione

Database IDs

• CAS Number: 6803-16-3
• MDL Number: MFCD00056733
• PubChem SID: 162225524; 24892027
• PubChem CID: 3368302

CALCULATED PROPERTIES

• Acid pKa: 1.8122585
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.9188333
• LogD (pH = 7.4): -6.464551
• Log P: -3.268181
• Molar Refractivity: 87.6887 cm^3
• Polarizability: 34.73335 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C