(2S)-6-amino-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}-N-(4-nitrophenyl)hexanamide; acetic acid

• ChemBase ID: 133381
• Molecular Formular: C28H38N6O9S
• Molecular Mass: 634.70112
• Monoisotopic Mass: 634.24209783
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(cc1)[N+](=O)[O-].CC(=O)O
• Canonical SMILES: CC(=O)O.NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H34N6O7S.C2H4O2/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37;1-2(3)4/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35);1H3,(H,3,4)/t22-,23-;/m0./s1
• InChIKey: KPGSNEYSJPIZCW-SJEIDVEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}-N-(4-nitrophenyl)hexanamide; acetic acid
• IUPAC Traditional name: (2S)-6-amino-2-{[(2S)-1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl]formamido}-N-(4-nitrophenyl)hexanamide; acetic acid
• Synonyms: N-Tosylglycyl-L-prolyl-L-lysine 4-nitroanilide acetate salt; N-(p-Tosyl)-Gly-Pro-Lys 4-nitroanilide acetate salt

Database IDs

• CAS Number: 88793-79-7
• EC Number: 289-446-7
• MDL Number: MFCD00057232
• PubChem SID: 24900352; 162227658
• PubChem CID: 16220037

CALCULATED PROPERTIES

• Acid pKa: 10.566553
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.7867489
• LogD (pH = 7.4): -1.3426465
• Log P: 0.7154409
• Molar Refractivity: 149.4365 cm^3
• Polarizability: 57.293182 Å^3
• Polar Surface Area: 196.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol: soluble50 mg/mL; ethanol: soluble50 mg/mL, clear, yellow

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: ≥99.0% (TLC)
• Impurities: ≤4% water
• Linear Formula: C26H34N6O7S · C2H4O2

DETAILS

Sigma Aldrich - T6140

Substrates
A chromogenic substrate for plasmin.