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

• ChemBase ID: 1752
• Molecular Formular: C8H16N4O3
• Molecular Mass: 216.23764
• Monoisotopic Mass: 216.12224039
• SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C8H16N4O3/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)/t6-/m0/s1
• InChIKey: SNEIUMQYRCDYCH-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-acetamidopentanoic acid
• IUPAC Traditional name: N-acetyl-L-arginine; N~2~-acetyl-L-arginine
• Synonyms: N-Alpha-L-Acetyl-Arginine; 2-Acetamido-5-Guanidinovaleric acid; N-ACETYL-L-ARGININE DIHYDRATE; (S)-2-Acetamido-5-guanidinopentanoic acid

Database IDs

• CAS Number: 155-84-0
• EC Number: 205-846-6
• MDL Number: MFCD00150285
• PubChem SID: 46508435; 160965208
• PubChem CID: 67427

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.682092
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.3204677
• 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

ALOGPS 2.1

• Log P: -1.73
• LOG S: -2.45
• Solubility (Water): 7.67e-01 g/l

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02100078

Crystalline

DrugBank - DB01985

Drug information: experimental