5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid

C13H15ClN2O4 — CID 881067

IUPAC5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid
SMILESCC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-8(17)15-11-7-9(5-6-10(11)14)16-12(18)3-2-4-13(19)20/h5-7H,2-4H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyAKCOJTGSZCGGBO-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.49
Rot. Bonds6

About 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid

5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid (PubChem CID 881067) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid
PubChem CID881067
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid
SMILESCC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-8(17)15-11-7-9(5-6-10(11)14)16-12(18)3-2-4-13(19)20/h5-7H,2-4H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyAKCOJTGSZCGGBO-UHFFFAOYSA-N
XLogP2.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid (CID 881067) is 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid is CC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1Cl.
What is the InChIKey of 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid?
The InChIKey is AKCOJTGSZCGGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8(17)15-11-7-9(5-6-10(11)14)16-12(18)3-2-4-13(19)20/h5-7H,2-4H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid?
5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamido-4-chloroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 881067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).