(2S)-2-amino-N,3,3-trimethylbutanamide

• ChemBase ID: 1716
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: CNC(=O)[C@@H](N)C(C)(C)C
• Canonical SMILES: CNC(=O)[C@H](C(C)(C)C)N
• InChI: InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
• InChIKey: BPKJNEIOHOEWLO-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N,3,3-trimethylbutanamide
• IUPAC Traditional name: (2S)-2-amino-N,3,3-trimethylbutanamide
• Synonyms: 2-Amino-N,3,3-Trimethylbutanamide

Database IDs

• PubChem SID: 160965172; 46505920
• PubChem CID: 445856

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.280014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4556408
• LogD (pH = 7.4): -0.7885602
• Log P: 0.10351821
• Molar Refractivity: 40.6099 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.04
• LOG S: -0.29
• Solubility (Water): 7.33e+01 g/l

DETAILS

DrugBank - DB01949

Drug information: experimental