(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase ID: 5040
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: N[C@H](C(=O)c1nnc(o1)C(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N
• InChI: InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1
• InChIKey: PVDZDTVFUVTTDU-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC Traditional name: ala-tboda
• Synonyms: (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE

Database IDs

• PubChem SID: 160968472; 99443862
• PubChem CID: 6852125

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0819738
• LogD (pH = 7.4): 0.29981908
• Log P: 0.4571135
• Molar Refractivity: 52.8603 cm^3
• Polarizability: 19.886581 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.81
• LOG S: -1.96
• Solubility (Water): 2.18e+00 g/l

DETAILS

DrugBank - DB07391

Drug information: experimental