2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid

C14H18N2O4S — CID 76992249

IUPAC2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid
SMILESCCC(NC(=O)NC(=O)C(C)=C(C)C(=O)O)c1cccs1
InChIInChI=1S/C14H18N2O4S/c1-4-10(11-6-5-7-21-11)15-14(20)16-12(17)8(2)9(3)13(18)19/h5-7,10H,4H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyCYHKITREXUTKFU-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.45
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid (PubChem CID 76992249) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid
PubChem CID76992249
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid
SMILESCCC(NC(=O)NC(=O)C(C)=C(C)C(=O)O)c1cccs1
InChIInChI=1S/C14H18N2O4S/c1-4-10(11-6-5-7-21-11)15-14(20)16-12(17)8(2)9(3)13(18)19/h5-7,10H,4H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyCYHKITREXUTKFU-UHFFFAOYSA-N
XLogP2.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid (CID 76992249) is 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid is CCC(NC(=O)NC(=O)C(C)=C(C)C(=O)O)c1cccs1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid?
The InChIKey is CYHKITREXUTKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-10(11-6-5-7-21-11)15-14(20)16-12(17)8(2)9(3)13(18)19/h5-7,10H,4H2,1-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 2.45, 5 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-(1-thiophen-2-ylpropylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 76992249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).