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

• ChemBase ID: 132727
• Molecular Formular: C10H17N3O9S
• Molecular Mass: 355.32168
• Monoisotopic Mass: 355.06855014
• SMILES: C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
• Canonical SMILES: O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
• InChI: InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)
• InChIKey: QGWRMTHFAZVWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-sulfoethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: glutathione sulfonic acid
• Synonyms: Glutathionesulfonic acid

Database IDs

• CAS Number: 3773-07-7
• MDL Number: MFCD00057929
• PubChem SID: 24895366; 162227004
• PubChem CID: 3486

CALCULATED PROPERTIES

• Acid pKa: -0.90143365
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -10.67227
• LogD (pH = 7.4): -11.994837
• Log P: -4.9880977
• Molar Refractivity: 71.3263 cm^3
• Polarizability: 29.337511 Å^3
• Polar Surface Area: 213.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

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 - G9267

Amino Acid Sequence
Glu-Cys-Gly