5-amino-2-[(1-carboxyethyl)amino]pentanoic acid

• ChemBase ID: 130916
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: CC(C(=O)O)NC(CCCN)C(=O)O
• Canonical SMILES: CC(C(=O)O)NC(C(=O)O)CCCN
• InChI: InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)
• InChIKey: ZQKXJZFWRBQTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[(1-carboxyethyl)amino]pentanoic acid
• IUPAC Traditional name: 5-amino-2-[(1-carboxyethyl)amino]pentanoic acid
• Synonyms: N2-([R]-1-Carboxyethyl)-L-ornithine; (+)-Octopinic acid

Database IDs

• CAS Number: 20197-09-5
• MDL Number: MFCD00057635
• PubChem SID: 162225194
• PubChem CID: 3310216

CALCULATED PROPERTIES

• Acid pKa: 2.800047
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.404341
• LogD (pH = 7.4): -5.4181437
• Log P: -5.4022765
• Molar Refractivity: 48.5616 cm^3
• Polarizability: 19.650055 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280