2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid

C13H20N2O4S — CID 104866087

IUPAC2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC1CCSCC1
InChIInChI=1S/C13H20N2O4S/c1-8(9(2)12(17)18)11(16)15-13(19)14-7-10-3-5-20-6-4-10/h10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGDWGCGQQSGUOCK-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.38
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid (PubChem CID 104866087) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid
PubChem CID104866087
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC1CCSCC1
InChIInChI=1S/C13H20N2O4S/c1-8(9(2)12(17)18)11(16)15-13(19)14-7-10-3-5-20-6-4-10/h10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGDWGCGQQSGUOCK-UHFFFAOYSA-N
XLogP1.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.38
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-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992288
N-(thian-4-ylmethyl)acetamide
CID 91415666
2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
CID 76992196
2-methyl-N-(thian-4-ylmethyl)propanamide
CID 115625101
2,2,2-trifluoro-N-(thian-4-ylmethyl)acetamide
CID 115625197
4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992069
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
4-(1-cyclopropylbutan-2-ylcarbamoylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77014861
2,3-dimethyl-4-(3-methylbutylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76992056
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
CID 113488100
2,3-dimethyl-4-oxo-4-(thiolan-2-ylmethylamino)but-2-enoic acid
CID 80585227
(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid (CID 104866087) is 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCC1CCSCC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid?
The InChIKey is GDWGCGQQSGUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(9(2)12(17)18)11(16)15-13(19)14-7-10-3-5-20-6-4-10/h10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 104866087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).