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

C13H22N2O4S — CID 103955095

IUPAC2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCC(CSC)N(C)C(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-6-10(7-20-5)15(4)13(19)14-11(16)8(2)9(3)12(17)18/h10H,6-7H2,1-5H3,(H,17,18)(H,14,16,19)
InChIKeyNFKWOVOECJDPFI-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.72
Rot. Bonds6

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

2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 103955095) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID103955095
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCC(CSC)N(C)C(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-6-10(7-20-5)15(4)13(19)14-11(16)8(2)9(3)12(17)18/h10H,6-7H2,1-5H3,(H,17,18)(H,14,16,19)
InChIKeyNFKWOVOECJDPFI-UHFFFAOYSA-N
XLogP1.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.72
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-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955096
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992205
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783
(2S)-3-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 103955226
1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopropane-1-carboxylic acid
CID 112662741
methyl N-methyl-N-(1-methylsulfanylbutan-2-yl)carbamate
CID 115898188
1,1-diethyl-3-methyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115897760
(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167930
2-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662753
2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662769

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 103955095) is 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is CCC(CSC)N(C)C(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NFKWOVOECJDPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-6-10(7-20-5)15(4)13(19)14-11(16)8(2)9(3)12(17)18/h10H,6-7H2,1-5H3,(H,17,18)(H,14,16,19).
What are the key properties of 2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 302.40 g/mol, XLogP of 1.72, 6 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-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 103955095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).