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

• ChemBase ID: 130939
• Molecular Formular: C20H37N3O6S
• Molecular Mass: 447.58928
• Monoisotopic Mass: 447.24030692
• SMILES: CCCCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: CCCCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)
• InChIKey: XAAOGZMKEJNHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102814-04-0
• MDL Number: MFCD00056731
• PubChem SID: 24893740; 162225217
• PubChem CID: 3260292

CALCULATED PROPERTIES

• Acid pKa: 1.8122584
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.2514217
• LogD (pH = 7.4): -3.797139
• Log P: -0.60076916
• Molar Refractivity: 115.2947 cm^3
• Polarizability: 45.68895 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 19
• 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