disodium (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoate

• ChemBase ID: 313113
• Molecular Formular: C20H30N6Na2O12S2
• Molecular Mass: 656.59474
• Monoisotopic Mass: 656.11585099
• SMILES: C(=O)(CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](N)C(=O)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C20H32N6O12S2.2Na/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38;;/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38);;/q;2*+1/p-2/t9-,10-,11-,12-;;/m0../s1
• InChIKey: DRFILBXQKYDTFW-JIWRMXRASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoate
• IUPAC Traditional name: disodium (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxylatomethylcarbamoyl)ethyl]disulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoate
• Synonyms: Glutathione Disulfide Disodium; oxiglutatione disodium salt

Database IDs

• CAS Number: 103239-24-3

CALCULATED PROPERTIES

• Acid pKa: 1.438368
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -13.715199
• LogD (pH = 7.4): -16.599508
• Log P: -10.109055
• Molar Refractivity: 158.3286 cm^3
• Polarizability: 54.05259 Å^3
• Polar Surface Area: 323.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: salt