3-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid hydrochloride

• ChemBase ID: 131570
• Molecular Formular: C9H20ClN5O3
• Molecular Mass: 281.7398
• Monoisotopic Mass: 281.12546721
• SMILES: C(C[C@@H](C(=O)NCCC(=O)O)N)CNC(=N)N.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)NCCC(=O)O)N.Cl
• InChI: InChI=1S/C9H19N5O3.ClH/c10-6(2-1-4-14-9(11)12)8(17)13-5-3-7(15)16;/h6H,1-5,10H2,(H,13,17)(H,15,16)(H4,11,12,14);1H/t6-;/m0./s1
• InChIKey: FIOGKBNTZVYASN-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2S)-2-amino-5-carbamimidamidopentanamido]propanoic acid hydrochloride
• Synonyms: Arg-β-Ala hydrochloride

Database IDs

• CAS Number: 98957-79-0
• MDL Number: MFCD00237775
• PubChem SID: 162225848; 24891138
• PubChem CID: 71308451

CALCULATED PROPERTIES

• Acid pKa: 4.0854692
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -6.4482503
• LogD (pH = 7.4): -4.743433
• Log P: -4.0097117
• Molar Refractivity: 71.426 cm^3
• Polarizability: 23.677885 Å^3
• Polar Surface Area: 154.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C