4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

C12H20N2O3S — CID 113495082

IUPAC4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESCCC(CSC)NC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-9(7-18-2)13-12(17)14-10-5-4-8(6-10)11(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZXWJRCKWNOJMFA-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.46
Rot. Bonds6

About 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 113495082) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID113495082
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESCCC(CSC)NC(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-9(7-18-2)13-12(17)14-10-5-4-8(6-10)11(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZXWJRCKWNOJMFA-UHFFFAOYSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (CID 113495082) is 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is CCC(CSC)NC(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is ZXWJRCKWNOJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-9(7-18-2)13-12(17)14-10-5-4-8(6-10)11(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfanylbutan-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 113495082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).