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

• ChemBase ID: 153332
• Molecular Formular: C13H23N3O6S
• Molecular Mass: 349.40322
• Monoisotopic Mass: 349.13075647
• SMILES: CCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: CCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C13H23N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)
• InChIKey: IJQSYVSEZCHJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24425-53-4
• MDL Number: MFCD00056732
• PubChem SID: 24898636; 162247471
• PubChem CID: 279817

CALCULATED PROPERTIES

• Acid pKa: 1.8122661
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.363395
• LogD (pH = 7.4): -6.909117
• Log P: -3.712749
• Molar Refractivity: 83.0877 cm^3
• Polarizability: 32.91377 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 12
• 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

Product Information

• Empirical Formula (Hill Notation): C13H23N3O6S