4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid

C13H16N2O4S — CID 76905683

IUPAC4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid
SMILESCCCC(NC(=O)NC(=O)C=CC(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-2-4-9(10-5-3-8-20-10)14-13(19)15-11(16)6-7-12(17)18/h3,5-9H,2,4H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGQQQCBDVBSYCPX-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.06
Rot. Bonds6

About 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid

4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid (PubChem CID 76905683) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid
PubChem CID76905683
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid
SMILESCCCC(NC(=O)NC(=O)C=CC(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-2-4-9(10-5-3-8-20-10)14-13(19)15-11(16)6-7-12(17)18/h3,5-9H,2,4H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGQQQCBDVBSYCPX-UHFFFAOYSA-N
XLogP2.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.06
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

3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 81069049
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 107826912
(2S)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 63719214
2-(aminomethyl)-N-(1-thiophen-2-ylbutyl)butanamide
CID 65229248
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985
(2R)-2-amino-3-phenyl-N-(1-thiophen-2-ylbutyl)propanamide
CID 78984626
3-amino-3-sulfanylidene-N-(1-thiophen-2-ylbutyl)propanamide
CID 55134581
2-[1-(1-thiophen-2-ylbutylcarbamoylamino)cyclobutyl]acetic acid
CID 79842245
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylbutyl)propanamide
CID 79203080
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid (CID 76905683) is 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid is CCCC(NC(=O)NC(=O)C=CC(=O)O)c1cccs1.
What is the InChIKey of 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid?
The InChIKey is GQQQCBDVBSYCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-4-9(10-5-3-8-20-10)14-13(19)15-11(16)6-7-12(17)18/h3,5-9H,2,4H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid?
4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid has a molecular weight of 296.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 76905683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).