acetic acid tert-butyl N-(1-{[({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamate

• ChemBase ID: 106027
• Molecular Formular: C27H44N8O9
• Molecular Mass: 624.68646
• Monoisotopic Mass: 624.32312503
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-].CC(=O)O
• Canonical SMILES: CC(CC(C(=O)NCC(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)NC(=O)OC(C)(C)C)C.CC(=O)O
• InChI: InChI=1S/C25H40N8O7.C2H4O2/c1-15(2)13-19(32-24(37)40-25(3,4)5)21(35)29-14-20(34)31-18(7-6-12-28-23(26)27)22(36)30-16-8-10-17(11-9-16)33(38)39;1-2(3)4/h8-11,15,18-19H,6-7,12-14H2,1-5H3,(H,29,35)(H,30,36)(H,31,34)(H,32,37)(H4,26,27,28);1H3,(H,3,4)
• InChIKey: JUYIJJFZGVXISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid tert-butyl N-(1-{[({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamate
• IUPAC Traditional name: acetic acid tert-butyl N-(1-{[({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamate
• Synonyms: Boc-Leu-Gly-Arg-pNA; ENDOTOXIN SUBSTRATE ACETATE SALT

Database IDs

• PubChem SID: 162105901
• PubChem CID: 44134695

CALCULATED PROPERTIES

• Acid pKa: 11.544275
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -1.4256482
• LogD (pH = 7.4): -1.4201355
• Log P: 0.5091938
• Molar Refractivity: 158.17259 cm^3
• Polarizability: 55.868526 Å^3
• Polar Surface Area: 233.35 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02195981

Acetate Salt
Purity: >98%
Fluorogenic substrate for quantification of endotoxins.