2-(2-amino-3-hydroxypropanamido)pentanedioic acid

• ChemBase ID: 133587
• Molecular Formular: C8H14N2O6
• Molecular Mass: 234.20656
• Monoisotopic Mass: 234.08518618
• SMILES: C(CC(=O)O)C(C(=O)O)NC(=O)C(CO)N
• Canonical SMILES: OCC(C(=O)NC(C(=O)O)CCC(=O)O)N
• InChI: InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)
• InChIKey: LAFKUZYWNCHOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-hydroxypropanamido)pentanedioic acid
• IUPAC Traditional name: 2-(2-amino-3-hydroxypropanamido)pentanedioic acid
• Synonyms: Ser-Glu

Database IDs

• CAS Number: 6403-16-3
• MDL Number: MFCD00063352
• PubChem SID: 162227864; 24899565
• PubChem CID: 3613616

CALCULATED PROPERTIES

• Acid pKa: 3.1431186
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.3130884
• LogD (pH = 7.4): -8.075017
• Log P: -5.109085
• Molar Refractivity: 50.1288 cm^3
• Polarizability: 20.16613 Å^3
• Polar Surface Area: 149.95 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
• Storage Temperature: -20°C