(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[1-hydroxy(2H6)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid; (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[2-hydroxy(2H6)propyl]sulfanyl}ethyl]carbamoyl}butanoic acid

• ChemBase ID: 171235
• Molecular Formular: C26H46N6O14S2
• Molecular Mass: 730.80524
• Monoisotopic Mass: 730.25134218
• SMILES: OCC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C.OC(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C
• Canonical SMILES: CC(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O.OCC(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C
• InChI: InChI=1S/2C13H23N3O7S/c1-7(17)5-24-6-9(12(21)15-4-11(19)20)16-10(18)3-2-8(14)13(22)23;1-7(5-17)24-6-9(12(21)15-4-11(19)20)16-10(18)3-2-8(14)13(22)23/h2*7-9,17H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t2*7?,8-,9-/m00/s1
• InChIKey: AMSYWNXSFXCTEQ-RVIRJJBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[1-hydroxy(^2H₆)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid; (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[2-hydroxy(^2H₆)propyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[1-hydroxy(^2H₆)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid; (2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[2-hydroxy(^2H₆)propyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• Synonyms: L-γ-Glutamyl-S-(2-hydroxypropyl)-L-cysteinylgycine-d6 and L-γ-Glutamyl-S-(1-methyl-2-hydroxyethyl)-L-cysteinylgycine-d6; S-(2-Hydroxypropyl)glutathione-d6 + S-(1-Methyl-2-hydroxyethyl)glutathione-d6(Mixture)Discontinued See H952612 and M312637

Database IDs

• PubChem SID: 164227145
• PubChem CID: 71749315

CALCULATED PROPERTIES

• Acid pKa: 1.8082718
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.6920714
• LogD (pH = 7.4): -8.241018
• Log P: -5.046325
• Molar Refractivity: 84.6524 cm^3
• Polarizability: 33.604027 Å^3
• Polar Surface Area: 179.05 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H952637

A labelled mixture of two glutamylcysteinylglycine (GSH) derivatives. It is a mixture of H952612 and M312637.