N-[(2S,3R,4E)-1,3-dihydroxyhept-4-en-2-yl]butanamide

• ChemBase ID: 163513
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(/C=C/[C@H]([C@H](CO)NC(=O)CCC)O)C
• Canonical SMILES: CC/C=C/[C@H]([C@@H](NC(=O)CCC)CO)O
• InChI: InChI=1S/C11H21NO3/c1-3-5-7-10(14)9(8-13)12-11(15)6-4-2/h5,7,9-10,13-14H,3-4,6,8H2,1-2H3,(H,12,15)/b7-5+/t9-,10+/m0/s1
• InChIKey: RFUHJMNJCTZWHV-IUUOVRRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4E)-1,3-dihydroxyhept-4-en-2-yl]butanamide
• IUPAC Traditional name: N-[(2S,3R,4E)-1,3-dihydroxyhept-4-en-2-yl]butanamide
• Synonyms: (2S,3R,4E)-2-Butyrylamino-4-hepten-1,3-diol

Database IDs

• PubChem SID: 162257648
• PubChem CID: 71314464

CALCULATED PROPERTIES

• Acid pKa: 13.6105585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6402751
• LogD (pH = 7.4): 0.6402756
• Log P: 0.64027584
• Molar Refractivity: 59.9527 cm^3
• Polarizability: 23.2088 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 61-63°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B802550

An intermediate for immunological adjuvant compounds.