2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl}carbamoyl)butanoic acid

• ChemBase ID: 131751
• Molecular Formular: C17H22N4O8S
• Molecular Mass: 442.44358
• Monoisotopic Mass: 442.11583468
• SMILES: c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
• Canonical SMILES: O=C(NC(C(=O)NCC(=O)O)CSCc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N
• InChI: InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)
• InChIKey: OAWORKDPTSAMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[(4-nitrophenyl)methyl]sulfanyl}ethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: S-(P-nitrobenzyl)glutathione
• Synonyms: S-(4-Nitrobenzyl)glutathione

Database IDs

• CAS Number: 6803-19-6
• MDL Number: MFCD00057609
• PubChem SID: 24897494; 162226028
• PubChem CID: 5133

CALCULATED PROPERTIES

• Acid pKa: 1.8060857
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -4.758216
• LogD (pH = 7.4): -6.196017
• Log P: -2.9587152
• Molar Refractivity: 105.7524 cm^3
• Polarizability: 40.75714 Å^3
• Polar Surface Area: 204.64 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C