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

• ChemBase ID: 131522
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: CC(C)CC(C(=O)O)NC(=O)C(C(C)O)N
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(C(O)C)N)C
• InChI: InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)
• InChIKey: BQBCIBCLXBKYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50299-12-2
• MDL Number: MFCD00083825
• PubChem SID: 162225800; 24900527
• PubChem CID: 4420322

CALCULATED PROPERTIES

• Acid pKa: 3.8360875
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.7568517
• LogD (pH = 7.4): -2.854864
• Log P: -2.7549121
• Molar Refractivity: 57.4308 cm^3
• Polarizability: 23.10002 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true