2-(2-amino-3-hydroxybutanamido)-4-carbamoylbutanoic acid

• ChemBase ID: 133284
• Molecular Formular: C9H17N3O5
• Molecular Mass: 247.24838
• Monoisotopic Mass: 247.11682066
• SMILES: CC(C(C(=O)NC(CCC(=O)N)C(=O)O)N)O
• Canonical SMILES: NC(=O)CCC(C(=O)O)NC(=O)C(C(O)C)N
• InChI: InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)
• InChIKey: BWUHENPAEMNGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-hydroxybutanamido)-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-(2-amino-3-hydroxybutanamido)-4-carbamoylbutanoic acid
• Synonyms: Thr-Gln

Database IDs

• CAS Number: 96337-79-0
• MDL Number: MFCD00057941
• PubChem SID: 162227561; 24900126
• PubChem CID: 3618482

CALCULATED PROPERTIES

• Acid pKa: 3.5072505
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.170392
• LogD (pH = 7.4): -5.2723956
• Log P: -5.1712346
• Molar Refractivity: 56.3698 cm^3
• Polarizability: 22.59944 Å^3
• Polar Surface Area: 155.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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