3-(2,5-diaminopentanamido)propanoic acid

• ChemBase ID: 131535
• Molecular Formular: C8H17N3O3
• Molecular Mass: 203.23888
• Monoisotopic Mass: 203.12699142
• SMILES: C(CC(C(=O)NCCC(=O)O)N)CN
• Canonical SMILES: NCCCC(C(=O)NCCC(=O)O)N
• InChI: InChI=1S/C8H17N3O3/c9-4-1-2-6(10)8(14)11-5-3-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)
• InChIKey: GPAABQWHCYKKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-diaminopentanamido)propanoic acid
• IUPAC Traditional name: 3-(2,5-diaminopentanamido)propanoic acid
• Synonyms: Orn-β-Ala dihydrochloride

Database IDs

• CAS Number: 94588-27-9
• MDL Number: MFCD00083454
• PubChem SID: 162225813
• PubChem CID: 3378050

CALCULATED PROPERTIES

• Acid pKa: 4.0854774
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.970467
• LogD (pH = 7.4): -5.3392205
• Log P: -4.423579
• Molar Refractivity: 50.7114 cm^3
• Polarizability: 20.304615 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 7
• 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

DETAILS

Sigma Aldrich - O0506

Other Notes
"Salty" peptide