2-(2-amino-3-hydroxybutanamido)butanedioic acid

• ChemBase ID: 153569
• Molecular Formular: C8H14N2O6
• Molecular Mass: 234.20656
• Monoisotopic Mass: 234.08518618
• SMILES: CC(C(C(=O)NC(CC(=O)O)C(=O)O)N)O
• Canonical SMILES: OC(=O)CC(C(=O)O)NC(=O)C(C(O)C)N
• InChI: InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
• InChIKey: IOWJRKAVLALBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-hydroxybutanamido)butanedioic acid
• IUPAC Traditional name: 2-(2-amino-3-hydroxybutanamido)butanedioic acid
• Synonyms: Thr-Asp

Database IDs

• CAS Number: 108320-97-4
• MDL Number: MFCD00057849
• PubChem SID: 162247708
• PubChem CID: 3280446

CALCULATED PROPERTIES

• Acid pKa: 3.2536757
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.1678534
• LogD (pH = 7.4): -6.9960537
• Log P: -4.7329206
• Molar Refractivity: 49.7926 cm^3
• Polarizability: 20.16613 Å^3
• Polar Surface Area: 149.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C8H14N2O6