2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid

C12H22N2O3 — CID 79278606

IUPAC2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
SMILESC=CCNCC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-6-7-13-8-9(15)14-12(4,5)11(2,3)10(16)17/h6,13H,1,7-8H2,2-5H3,(H,14,15)(H,16,17)
InChIKeyFYGZHYVUFWUBKC-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.77
Rot. Bonds7

About 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid

2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid (PubChem CID 79278606) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
PubChem CID79278606
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
SMILESC=CCNCC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-6-7-13-8-9(15)14-12(4,5)11(2,3)10(16)17/h6,13H,1,7-8H2,2-5H3,(H,14,15)(H,16,17)
InChIKeyFYGZHYVUFWUBKC-UHFFFAOYSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-Aminoacetyl)amino]-2,2,3-trimethylbutanoic acid
CID 65265732
Methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
CID 129120073
2,2,3-Trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120074
(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120104
3-[Tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 54925905
3-[Tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 60834297
3-[Ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 62825851
3-[Ethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
CID 62826401
3-[[2-(2,2-Dimethylpropanoylamino)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261210
3-(2-Acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid
CID 65261304
3-[2-(2,2-Dimethylpropanoylamino)propanoylamino]-2,2,3-trimethylbutanoic acid
CID 65261839
3-[(2-Acetamidoacetyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261841

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid (CID 79278606) is 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid is C=CCNCC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
The InChIKey is FYGZHYVUFWUBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-7-13-8-9(15)14-12(4,5)11(2,3)10(16)17/h6,13H,1,7-8H2,2-5H3,(H,14,15)(H,16,17).
What are the key properties of 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid?
2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 79278606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).