2-[2-(2-amino-5-carbamimidamidopentanamido)acetamido]butanedioic acid

• ChemBase ID: 103847
• Molecular Formular: C12H22N6O6
• Molecular Mass: 346.33968
• Monoisotopic Mass: 346.16008245
• SMILES: NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
• Canonical SMILES: NC(=N)NCCCC(C(=O)NCC(=O)NC(C(=O)O)CC(=O)O)N
• InChI: InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)
• InChIKey: IYMAXBFPHPZYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99896-85-2
• PubChem SID: 162103307
• PubChem CID: 3328704

CALCULATED PROPERTIES

• Acid pKa: 3.0666678
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -7.671691
• LogD (pH = 7.4): -7.7605844
• Log P: -7.6379814
• Molar Refractivity: 90.0594 cm^3
• Polarizability: 31.13903 Å^3
• Polar Surface Area: 220.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

DETAILS

MP Biomedicals - 02153052

Fibronectin fragment.