4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H23N3O4 — CID 76991934

IUPAC4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)CCNC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-5-16(6-2)8-7-14-13(20)15-11(17)9(3)10(4)12(18)19/h5-8H2,1-4H3,(H,18,19)(H2,14,15,17,20)
InChIKeyKVIRNDAHUMIBAF-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.57
Rot. Bonds7

About 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991934) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991934
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)CCNC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-5-16(6-2)8-7-14-13(20)15-11(17)9(3)10(4)12(18)19/h5-8H2,1-4H3,(H,18,19)(H2,14,15,17,20)
InChIKeyKVIRNDAHUMIBAF-UHFFFAOYSA-N
XLogP0.57
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.57
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

2,3-dimethyl-4-(3-methylbutylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76992056
2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996486
2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid
CID 76992391
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
(2S)-2-[2-(diethylamino)ethylcarbamoylamino]propanoic acid
CID 61184562
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991892
2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid
CID 76992145
2-cyclopropyl-2-[2-(diethylamino)ethylcarbamoylamino]acetic acid
CID 62710692
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059
3-[2-(diethylamino)ethylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265934
(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 55170034
2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 104865608

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991934) is 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CC)CCNC(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is KVIRNDAHUMIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-5-16(6-2)8-7-14-13(20)15-11(17)9(3)10(4)12(18)19/h5-8H2,1-4H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).