2-(2,2-dimethylpropanamido)-3-hydroxybutanoic acid

• ChemBase ID: 285046
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: N(C(C(=O)O)C(O)C)C(=O)C(C)(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)C(C)(C)C)O
• InChI: InChI=1S/C9H17NO4/c1-5(11)6(7(12)13)10-8(14)9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)
• InChIKey: PGNGLIMISXAPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-3-hydroxybutanoic acid
• Synonyms: 2-(2,2-dimethylpropanamido)-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD09836918
• PubChem SID: 180670577
• PubChem CID: 16772791

CALCULATED PROPERTIES

• Acid pKa: 4.0320044
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0694563
• LogD (pH = 7.4): -2.7310972
• Log P: 0.40933678
• Molar Refractivity: 49.606 cm^3
• Polarizability: 19.748234 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%