2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid

C13H18N2O5S — CID 4615453

IUPAC2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid
SMILESCCC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-2-9(13(17)18)3-8-12(16)15-10-4-6-11(7-5-10)21(14,19)20/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyMOAARJNOMGZHCN-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.16
Rot. Bonds7

About 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid

2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid (PubChem CID 4615453) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid
PubChem CID4615453
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid
SMILESCCC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-2-9(13(17)18)3-8-12(16)15-10-4-6-11(7-5-10)21(14,19)20/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20)
InChIKeyMOAARJNOMGZHCN-UHFFFAOYSA-N
XLogP1.16
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid?
The IUPAC name of 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid (CID 4615453) is 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid.
What is the SMILES notation for 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid?
The canonical SMILES for 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid is CCC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid?
The InChIKey is MOAARJNOMGZHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-2-9(13(17)18)3-8-12(16)15-10-4-6-11(7-5-10)21(14,19)20/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)(H2,14,19,20).
What are the key properties of 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid?
2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-oxo-5-(4-sulfamoylanilino)pentanoic acid is sourced from PubChem (CID 4615453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).