2-(2-aminoacetamido)hexanoic acid

• ChemBase ID: 102491
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: O=C(NC(C(=O)O)CCCC)CN
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CN
• InChI: InChI=1S/C8H16N2O3/c1-2-3-4-6(8(12)13)10-7(11)5-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)
• InChIKey: XVUIZOUTLADVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)hexanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)hexanoic acid
• Synonyms: GLY-DL-NLE; GLYCYL-DL-NORLEUCINE

Database IDs

• CAS Number: 1504-41-2
• PubChem SID: 162089917
• PubChem CID: 273080

CALCULATED PROPERTIES

• Molar Refractivity: 47.0268 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8934553
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5401795
• LogD (pH = 7.4): -2.598995
• Log P: -2.536207

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02101883

Crystalline