N-[(2S)-1,4-dihydroxybutan-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 280815
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: C(=O)(N[C@@H](CCO)CO)C(C)(C)C
• Canonical SMILES: OCC[C@H](NC(=O)C(C)(C)C)CO
• InChI: InChI=1S/C9H19NO3/c1-9(2,3)8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m0/s1
• InChIKey: PJIHMUIMFAEGIP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1,4-dihydroxybutan-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[(2S)-1,4-dihydroxybutan-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD09863826
• PubChem SID: 180666346
• PubChem CID: 25324514

CALCULATED PROPERTIES

• Acid pKa: 14.959372
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.26755494
• LogD (pH = 7.4): -0.2675531
• Log P: -0.26755306
• Molar Refractivity: 50.1852 cm^3
• Polarizability: 19.787428 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.447

Product Information

• Purity: 95%