(2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(naphthalen-2-yl)carbamoyl]ethyl]disulfanyl}-1-[(naphthalen-2-yl)carbamoyl]ethyl]carbamoyl}butanoic acid

• ChemBase ID: 134226
• Molecular Formular: C36H40N6O8S2
• Molecular Mass: 748.8682
• Monoisotopic Mass: 748.23490427
• SMILES: c1ccc2cc(ccc2c1)NC(=O)[C@H](CSSC[C@@H](C(=O)Nc1ccc2ccccc2c1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N
• Canonical SMILES: O=C(N[C@H](C(=O)Nc1ccc2c(c1)cccc2)CSSC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)CC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C36H40N6O8S2/c37-27(35(47)48)13-15-31(43)41-29(33(45)39-25-11-9-21-5-1-3-7-23(21)17-25)19-51-52-20-30(42-32(44)16-14-28(38)36(49)50)34(46)40-26-12-10-22-6-2-4-8-24(22)18-26/h1-12,17-18,27-30H,13-16,19-20,37-38H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)(H,47,48)(H,49,50)/t27-,28-,29-,30-/m0/s1
• InChIKey: DZBNLMYXPGRVSQ-KRCBVYEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(naphthalen-2-yl)carbamoyl]ethyl]disulfanyl}-1-[(naphthalen-2-yl)carbamoyl]ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(naphthalen-2-yl)carbamoyl]ethyl]disulfanyl}-1-[(naphthalen-2-yl)carbamoyl]ethyl]carbamoyl}butanoic acid
• Synonyms: (γ-Glu-Cys-β-NA)2; Bis(des-Gly)Glutathione-β-NA; γ-Glu-Cys-β-naphthylamide, oxidized

Database IDs

• CAS Number: 165174-63-0
• MDL Number: MFCD00237453
• PubChem SID: 162228503
• PubChem CID: 71308777

CALCULATED PROPERTIES

• Acid pKa: 1.4280328
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -2.8296936
• LogD (pH = 7.4): -2.839458
• Log P: -2.829884
• Molar Refractivity: 200.5024 cm^3
• Polarizability: 79.452705 Å^3
• Polar Surface Area: 243.04 Å^2
• Rotatable Bonds: 19
• 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: -20°C

Product Information

• Purity: ≥97% (TLC)