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

• ChemBase ID: 133649
• Molecular Formular: C17H24ClN5O2
• Molecular Mass: 365.85776
• Monoisotopic Mass: 365.16185271
• SMILES: COc1cc(cc2c1cccc2)NC(=O)[C@H](CCCNC(=N)N)N.Cl
• Canonical SMILES: COc1cc(NC(=O)[C@H](CCCNC(=N)N)N)cc2c1cccc2.Cl
• InChI: InChI=1S/C17H23N5O2.ClH/c1-24-15-10-12(9-11-5-2-3-6-13(11)15)22-16(23)14(18)7-4-8-21-17(19)20;/h2-3,5-6,9-10,14H,4,7-8,18H2,1H3,(H,22,23)(H4,19,20,21);1H/t14-;/m0./s1
• InChIKey: GWYLBAGMRDLTBD-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
• Synonyms: L-Arginine 4-methoxy-β-naphthylamide hydrochloride

Database IDs

• CAS Number: 61876-75-3
• MDL Number: MFCD00058039
• PubChem SID: 24891034; 162227926
• PubChem CID: 16218936

CALCULATED PROPERTIES

• Acid pKa: 12.967682
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.950411
• LogD (pH = 7.4): -2.2553766
• Log P: 0.4122818
• Molar Refractivity: 105.1138 cm^3
• Polarizability: 37.12218 Å^3
• Polar Surface Area: 126.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, 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