4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H25N3O4 — CID 76991892

IUPAC4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC(C)(C)CN(C)C
InChIInChI=1S/C14H25N3O4/c1-9(10(2)12(19)20)11(18)16-13(21)15-7-14(3,4)8-17(5)6/h7-8H2,1-6H3,(H,19,20)(H2,15,16,18,21)
InChIKeySZYHPLPVIYIPSF-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.82
Rot. Bonds6

About 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991892) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991892
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC(C)(C)CN(C)C
InChIInChI=1S/C14H25N3O4/c1-9(10(2)12(19)20)11(18)16-13(21)15-7-14(3,4)8-17(5)6/h7-8H2,1-6H3,(H,19,20)(H2,15,16,18,21)
InChIKeySZYHPLPVIYIPSF-UHFFFAOYSA-N
XLogP0.82
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylprop-2-enamide
CID 3018570
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308075
5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-5-oxopentanoic acid
CID 28931577
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid
CID 78967764
2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 79798346
3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812631
N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide
CID 59842400
(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 55170034
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 80540539
4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991934
2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76992428
2-[carboxymethyl-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]amino]acetic acid
CID 63646436

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991892) is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCC(C)(C)CN(C)C.
What is the InChIKey of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SZYHPLPVIYIPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-9(10(2)12(19)20)11(18)16-13(21)15-7-14(3,4)8-17(5)6/h7-8H2,1-6H3,(H,19,20)(H2,15,16,18,21).
What are the key properties of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).