(2S)-2-[(2R)-2-amino-3-methylbutanamido]-N-[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]-4-methylpentanamide hydrochloride

• ChemBase ID: 134225
• Molecular Formular: C23H39ClN8O5
• Molecular Mass: 543.05936
• Monoisotopic Mass: 542.27319407
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)NC(=O)[C@@H](C(C)C)N)C.Cl
• InChI: InChI=1S/C23H38N8O5.ClH/c1-13(2)12-18(30-22(34)19(24)14(3)4)21(33)29-17(6-5-11-27-23(25)26)20(32)28-15-7-9-16(10-8-15)31(35)36;/h7-10,13-14,17-19H,5-6,11-12,24H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)(H4,25,26,27);1H/t17-,18-,19+;/m0./s1
• InChIKey: PMJYPWQXVJFMKT-OXJRKUMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-amino-3-methylbutanamido]-N-[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]-4-methylpentanamide hydrochloride
• IUPAC Traditional name: (2S)-2-[(2R)-2-amino-3-methylbutanamido]-N-[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]-4-methylpentanamide hydrochloride
• Synonyms: D-Val-Leu-Arg p-nitroanilide

Database IDs

• CAS Number: 162303-66-4
• MDL Number: MFCD00274463
• PubChem SID: 162228502
• PubChem CID: 66968923

CALCULATED PROPERTIES

• Acid pKa: 11.616857
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -4.0059056
• LogD (pH = 7.4): -2.3295343
• Log P: 0.49905723
• Molar Refractivity: 146.7891 cm^3
• Polarizability: 51.72303 Å^3
• Polar Surface Area: 221.04 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 63-23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H361
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Compostion: Peptide content, ~70%

DETAILS

Sigma Aldrich - V6258

Amino Acid Sequence
Val-Leu-Arg-pNA
Quality
Salt content will vary.