(2R)-2-amino-5-(1-nitrocarbamimidamido)pentanoic acid

• ChemBase ID: 289417
• Molecular Formular: C6H13N5O4
• Molecular Mass: 219.19852
• Monoisotopic Mass: 219.09675392
• SMILES: O=C(O)[C@H](N)CCCNC(=N)N[N+](=O)[O-]
• Canonical SMILES: N=C(N[N+](=O)[O-])NCCC[C@H](C(=O)O)N
• InChI: InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m1/s1
• InChIKey: MRAUNPAHJZDYCK-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-5-(1-nitrocarbamimidamido)pentanoic acid
• IUPAC Traditional name: (2R)-2-amino-5-(1-nitrocarbamimidamido)pentanoic acid
• Synonyms: (R)-2-Amino-5-(3-nitroguanidino)pentanoic acid

Database IDs

• CAS Number: 66036-77-9
• MDL Number: MFCD00066013
• PubChem SID: 180674948
• PubChem CID: 135282

CALCULATED PROPERTIES

• Acid pKa: 2.0470796
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -9.032459
• LogD (pH = 7.4): -8.074555
• Log P: -7.763089
• Molar Refractivity: 59.9052 cm^3
• Polarizability: 18.928207 Å^3
• Polar Surface Area: 154.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%