2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid

C12H20N2O4S — CID 103955096

IUPAC2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCSCC(C)N(C)C(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-7(6-19-5)14(4)12(18)13-10(15)8(2)9(3)11(16)17/h7H,6H2,1-5H3,(H,16,17)(H,13,15,18)
InChIKeyDGEFTMOEYUGYPZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.33
Rot. Bonds5

About 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 103955096) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID103955096
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCSCC(C)N(C)C(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-7(6-19-5)14(4)12(18)13-10(15)8(2)9(3)11(16)17/h7H,6H2,1-5H3,(H,16,17)(H,13,15,18)
InChIKeyDGEFTMOEYUGYPZ-UHFFFAOYSA-N
XLogP1.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
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-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955095
4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 112661372
(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167930
4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992205
N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 112692053
2-methyl-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662982
2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76992428
3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662992
2-[[2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 112662995
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662945
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 112555224

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 103955096) is 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is CSCC(C)N(C)C(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is DGEFTMOEYUGYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-7(6-19-5)14(4)12(18)13-10(15)8(2)9(3)11(16)17/h7H,6H2,1-5H3,(H,16,17)(H,13,15,18).
What are the key properties of 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 288.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 103955096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).