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

C12H20N2O4 — CID 129120074

IUPAC2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
SMILESC=CC(=O)NCC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-6-8(15)13-7-9(16)14-12(4,5)11(2,3)10(17)18/h6H,1,7H2,2-5H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyWPDKRZLHLCZBSD-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.29
Rot. Bonds6

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

2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid (PubChem CID 129120074) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
PubChem CID129120074
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
SMILESC=CC(=O)NCC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-6-8(15)13-7-9(16)14-12(4,5)11(2,3)10(17)18/h6H,1,7H2,2-5H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyWPDKRZLHLCZBSD-UHFFFAOYSA-N
XLogP0.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)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

Methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
CID 129120073
(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120104
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329085
3-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 134329095
2-Methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 138736804
Ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 142609285
(2S)-3-methyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 156867689
N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid
CID 160552598
(2S)-3,3-dimethyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 166766189
Sodium;hydride;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 175046256
(2S)-3-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 178604744
3-[[2-(2,2-Dimethylpropanoylamino)acetyl]amino]-3-methylbutanoic acid
CID 64670863

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid (CID 129120074) is 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid is C=CC(=O)NCC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The InChIKey is WPDKRZLHLCZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-6-8(15)13-7-9(16)14-12(4,5)11(2,3)10(17)18/h6H,1,7H2,2-5H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.29, 6 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-enoylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 129120074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).