2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

C11H18N2O5S — CID 79207116

IUPAC2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1C=CC(N)C1)C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-19(17,18)5-4-9(11(15)16)13-10(14)7-2-3-8(12)6-7/h2-3,7-9H,4-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyQLUKLYDRPXCTEL-UHFFFAOYSA-N
MW290.34 g/mol
LogP-1.11
Rot. Bonds6

About 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 79207116) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID79207116
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1C=CC(N)C1)C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-19(17,18)5-4-9(11(15)16)13-10(14)7-2-3-8(12)6-7/h2-3,7-9H,4-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyQLUKLYDRPXCTEL-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 79207116) is 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)C1C=CC(N)C1)C(=O)O.
What is the InChIKey of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is QLUKLYDRPXCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-19(17,18)5-4-9(11(15)16)13-10(14)7-2-3-8(12)6-7/h2-3,7-9H,4-6,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic 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 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 79207116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).