methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-2-[(2-hydroxyethyl)sulfanyl]-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate

• ChemBase ID: 170554
• Molecular Formular: C19H33N3O9S
• Molecular Mass: 479.54502
• Monoisotopic Mass: 479.19375065
• SMILES: OCCSC[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NCC(=O)OC
• Canonical SMILES: OCCSC[C@@H](C(=O)NCC(=O)OC)NC(=O)CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H33N3O9S/c1-19(2,3)31-18(28)22-12(17(27)30-5)6-7-14(24)21-13(11-32-9-8-23)16(26)20-10-15(25)29-4/h12-13,23H,6-11H2,1-5H3,(H,20,26)(H,21,24)(H,22,28)/t12-,13-/m0/s1
• InChIKey: DUOKZZBSWKPLMY-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-2-[(2-hydroxyethyl)sulfanyl]-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(1R)-2-[(2-hydroxyethyl)sulfanyl]-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate
• Synonyms: L-γ-Glutamyl-S-(2-hydroxyethyl)-L-N-tert-butyloxycarbonyl-cysteinylglycine Dimethyl Diester; S-(β-Hydroxyethyl)-N-tert-butyloxycarbonyl-glutathione Dimethyl Diester; S-(2-Hydroxyethyl)-N-tert-butyloxycarbonyl Glutathione Dimethyl Diester

Database IDs

• PubChem SID: 164226464
• PubChem CID: 71749033

CALCULATED PROPERTIES

• Acid pKa: 11.777922
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.3040053
• LogD (pH = 7.4): -1.3040211
• Log P: -1.304005
• Molar Refractivity: 114.6726 cm^3
• Polarizability: 45.530273 Å^3
• Polar Surface Area: 169.36 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H942075

A glutathione derivative.