ethyl (2S)-2-amino-5-(3-nitrocarbamimidamido)pentanoate hydrochloride

• ChemBase ID: 112579
• Molecular Formular: C8H18ClN5O4
• Molecular Mass: 283.71262
• Monoisotopic Mass: 283.10473176
• SMILES: Cl.CCOC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C8H17N5O4.ClH/c1-2-17-7(14)6(9)4-3-5-11-8(10)12-13(15)16;/h6H,2-5,9H2,1H3,(H3,10,11,12);1H/t6-;/m0./s1
• InChIKey: KJMMYCJVUPLEAS-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-5-(3-nitrocarbamimidamido)pentanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-5-(3-nitrocarbamimidamido)pentanoate hydrochloride
• Synonyms: OMEGA-NITRO-L-ARGININE METHYL ESTER HCl

Database IDs

• PubChem SID: 162106800
• PubChem CID: 71300219

CALCULATED PROPERTIES

• Acid pKa: 10.024266
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.8260882
• LogD (pH = 7.4): -0.7665259
• Log P: -0.5709816
• Molar Refractivity: 70.4271 cm^3
• Polarizability: 22.771896 Å^3
• Polar Surface Area: 146.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224719

MP Biomedicals Rare Chemical collection