5-carbamimidamido-2-(carbamoylamino)pentanoic acid

• ChemBase ID: 131392
• Molecular Formular: C7H15N5O3
• Molecular Mass: 217.2257
• Monoisotopic Mass: 217.11748937
• SMILES: C(CC(C(=O)O)NC(=O)N)CNC(=N)N
• Canonical SMILES: NC(=N)NCCCC(C(=O)O)NC(=O)N
• InChI: InChI=1S/C7H15N5O3/c8-6(9)11-3-1-2-4(5(13)14)12-7(10)15/h4H,1-3H2,(H,13,14)(H4,8,9,11)(H3,10,12,15)
• InChIKey: GNRVMKVZOPHHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-(carbamoylamino)pentanoic acid
• Synonyms: Nα-Carbamyl-L-arginine

Database IDs

• CAS Number: 15920-89-5
• MDL Number: MFCD00057657
• PubChem SID: 162225670; 24893085
• PubChem CID: 282351

CALCULATED PROPERTIES

• Acid pKa: -0.77885103
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.6532426
• LogD (pH = 7.4): -3.648642
• Log P: -3.648616
• Molar Refractivity: 62.0436 cm^3
• Polarizability: 19.687008 Å^3
• Polar Surface Area: 154.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter