2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid

• ChemBase ID: 103025
• Molecular Formular: C10H19N5O5
• Molecular Mass: 289.28836
• Monoisotopic Mass: 289.13861873
• SMILES: NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)O
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)O)CC(=O)O)N
• InChI: InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)
• InChIKey: SIFXMYAHXJGAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid
• IUPAC Traditional name: 2-(2-amino-5-carbamimidamidopentanamido)butanedioic acid
• Synonyms: ARG-ASP

Database IDs

• CAS Number: 15706-88-4
• PubChem SID: 162091242
• PubChem CID: 9817433

CALCULATED PROPERTIES

• Acid pKa: 3.3134024
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -6.624186
• LogD (pH = 7.4): -6.5707293
• Log P: -6.5275283
• Molar Refractivity: 77.2559 cm^3
• Polarizability: 26.178493 Å^3
• Polar Surface Area: 191.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150390

Crystalline