(2S)-2-(4-chlorobutanamido)butanamide

• ChemBase ID: 160358
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: N([C@H](C(=O)N)CC)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)N[C@H](C(=O)N)CC
• InChI: InChI=1S/C8H15ClN2O2/c1-2-6(8(10)13)11-7(12)4-3-5-9/h6H,2-5H2,1H3,(H2,10,13)(H,11,12)/t6-/m0/s1
• InChIKey: QBJNYRYTZPBHFT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-chlorobutanamido)butanamide
• IUPAC Traditional name: (2S)-2-(4-chlorobutanamido)butanamide
• Synonyms: N-[(1S)-1-(Aminocarbonyl)propyl]-4-chlorobutanamide; (S)-N-[1-(Aminocarbonyl)propyl]-4-chlorobutanamide; (S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide

Database IDs

• CAS Number: 102767-31-7
• PubChem SID: 162254493
• PubChem CID: 29938341

CALCULATED PROPERTIES

• Acid pKa: 11.830742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.018732408
• LogD (pH = 7.4): 0.018718556
• Log P: 0.018732822
• Molar Refractivity: 50.4949 cm^3
• Polarizability: 19.796711 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A618580

(S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide is a related compound of Levetiracetam (L331500). Levetiracetam related compound A.