4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid

C11H18N2O5S — CID 79216208

IUPAC4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)CCC(N)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H18N2O5S/c1-19(17,18)5-4-9(12)10(14)13-8-3-2-7(6-8)11(15)16/h2-3,7-9H,4-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyKYGMRXQJBOPTMM-UHFFFAOYSA-N
MW290.34 g/mol
LogP-1.11
Rot. Bonds6

About 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216208) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216208
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCS(=O)(=O)CCC(N)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H18N2O5S/c1-19(17,18)5-4-9(12)10(14)13-8-3-2-7(6-8)11(15)16/h2-3,7-9H,4-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyKYGMRXQJBOPTMM-UHFFFAOYSA-N
XLogP-1.11
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoic acid
CID 134322729
6-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60662818
6-(1-Methylsulfonylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 64630826
4-[(1-Methylsulfonylpiperidine-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79192389
4-[[2-(Methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79192679
2-[(4-Aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 79207116
4-[2-(Propylsulfonylamino)propanoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79208504
4-[[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79208526
4-(3-Methylsulfonylpropanoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79208890
4-[(2-Methylsulfonylacetyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209002
4-[(2-Oxo-1,3-thiazolidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209096
4-[(2-Methyl-2-methylsulfonylpropanoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209109

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79216208) is 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid is CS(=O)(=O)CCC(N)C(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is KYGMRXQJBOPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-19(17,18)5-4-9(12)10(14)13-8-3-2-7(6-8)11(15)16/h2-3,7-9H,4-6,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylsulfonylbutanoyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).