(2S)-5-carbamimidamido-2-acetamidopentanoic acid dihydrate

• ChemBase ID: 155136
• Molecular Formular: C8H20N4O5
• Molecular Mass: 252.2682
• Monoisotopic Mass: 252.14336976
• SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O.O.O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C.O.O
• InChI: InChI=1S/C8H16N4O3.2H2O/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;;/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);2*1H2/t6-;;/m0../s1
• InChIKey: GCUXDHOAJIMUEB-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-acetamidopentanoic acid dihydrate
• IUPAC Traditional name: N~2~-acetyl-L-arginine dihydrate
• Synonyms: Nα-Acetyl-L-arginine

Database IDs

• CAS Number: 155-84-0
• EC Number: 205-846-6
• MDL Number: MFCD00019733
• PubChem SID: 24890487; 162249274
• PubChem CID: 16218842

CALCULATED PROPERTIES

• Acid pKa: 3.682112
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.320468
• LogD (pH = 7.4): -3.3151064
• Log P: -3.3150728
• Molar Refractivity: 63.3669 cm^3
• Polarizability: 20.33157 Å^3
• Polar Surface Area: 128.3 Å^2
• Rotatable Bonds: 6
• 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: -20°C

Product Information

• Empirical Formula (Hill Notation): C8H16N4O3

DETAILS

Sigma Aldrich - A3133

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A3133.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.