(2S)-2-amino-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride

• ChemBase ID: 134020
• Molecular Formular: C12H19ClN6O3
• Molecular Mass: 330.77066
• Monoisotopic Mass: 330.12071618
• SMILES: c1cc(ccc1NC(=O)[C@H](CCCNC(=N)N)N)[N+](=O)[O-].Cl
• Canonical SMILES: N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N.Cl
• InChI: InChI=1S/C12H18N6O3.ClH/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21;/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16);1H/t10-;/m0./s1
• InChIKey: KBODDOUNTSALJF-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-carbamimidamido-N-(4-nitrophenyl)pentanamide hydrochloride
• Synonyms: L-Arginine p-nitroanilide dihydrochloride

Database IDs

• CAS Number: 40127-11-5
• MDL Number: MFCD00058249
• PubChem SID: 24890882; 162228297
• PubChem CID: 16218911

CALCULATED PROPERTIES

• Acid pKa: 12.797124
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.842792
• LogD (pH = 7.4): -3.147579
• Log P: -0.5163035
• Molar Refractivity: 89.5251 cm^3
• Polarizability: 29.036848 Å^3
• Polar Surface Area: 162.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C