(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[2-hydroxy(2H4)ethyl]sulfanyl}ethyl]carbamoyl}butanoic acid

• ChemBase ID: 170553
• Molecular Formular: C17H29N3O9S
• Molecular Mass: 451.49186
• Monoisotopic Mass: 451.16245052
• SMILES: OCCSC[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)NCC(=O)O
• Canonical SMILES: OCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H29N3O9S/c1-17(2,3)29-16(28)20-10(15(26)27)4-5-12(22)19-11(9-30-7-6-21)14(25)18-8-13(23)24/h10-11,21H,4-9H2,1-3H3,(H,18,25)(H,19,22)(H,20,28)(H,23,24)(H,26,27)/t10-,11-/m0/s1
• InChIKey: YQNGPYRJOVQXAD-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[2-hydroxy(^2H₄)ethyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[2-hydroxy(^2H₄)ethyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• Synonyms: L-γ-Glutamyl-S-(2-hydroxyethyl-d4)-L-N-tert-butyloxycarbonyl-cysteinylglycine; S-(β-Hydroxyethyl-d4)-N-tert-butyloxycarbonyl-glutathione; S-(2-Hydroxyethyl)-N-tert-butyloxycarbonyl Glutathione-d4

Database IDs

• PubChem SID: 164226463
• PubChem CID: 71749032

CALCULATED PROPERTIES

• Acid pKa: 3.367231
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.2531967
• LogD (pH = 7.4): -8.230779
• Log P: -1.5957931
• Molar Refractivity: 105.1344 cm^3
• Polarizability: 41.424248 Å^3
• Polar Surface Area: 191.36 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Light Tan Solid

DETAILS

Toronto Research Chemicals - H942072

A labelled glutathione derivative.