(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde

C12H19F3N4O3 — CID 157448247

IUPAC(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCc1nnc(CNC(=O)[C@@H](N)C(C)(C)C)o1.O=CC(F)(F)F
InChIInChI=1S/C10H18N4O2.C2HF3O/c1-6-13-14-7(16-6)5-12-9(15)8(11)10(2,3)4;3-2(4,5)1-6/h8H,5,11H2,1-4H3,(H,12,15);1H/t8-;/m1./s1
InChIKeyBSMGIBXMLGIYOS-DDWIOCJRSA-N
MW324.30 g/mol
LogP1.12
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde

(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 157448247) has the molecular formula C12H19F3N4O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde
PubChem CID157448247
Molecular FormulaC12H19F3N4O3
Molecular Weight324.30 g/mol
Exact Mass324.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCc1nnc(CNC(=O)[C@@H](N)C(C)(C)C)o1.O=CC(F)(F)F
InChIInChI=1S/C10H18N4O2.C2HF3O/c1-6-13-14-7(16-6)5-12-9(15)8(11)10(2,3)4;3-2(4,5)1-6/h8H,5,11H2,1-4H3,(H,12,15);1H/t8-;/m1./s1
InChIKeyBSMGIBXMLGIYOS-DDWIOCJRSA-N
XLogP1.12
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde (CID 157448247) is (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde is Cc1nnc(CNC(=O)[C@@H](N)C(C)(C)C)o1.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is BSMGIBXMLGIYOS-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H18N4O2.C2HF3O/c1-6-13-14-7(16-6)5-12-9(15)8(11)10(2,3)4;3-2(4,5)1-6/h8H,5,11H2,1-4H3,(H,12,15);1H/t8-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde?
(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 324.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157448247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).