4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid

C13H17NO4 — CID 731115

IUPAC4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid
SMILESCC(C)Oc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(2)18-11-5-3-10(4-6-11)14-12(15)7-8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBYGOMSLCTBRKDL-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.28
Rot. Bonds6

About 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid

4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid (PubChem CID 731115) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid
PubChem CID731115
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid
SMILESCC(C)Oc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(2)18-11-5-3-10(4-6-11)14-12(15)7-8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBYGOMSLCTBRKDL-UHFFFAOYSA-N
XLogP2.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid?
The IUPAC name of 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid (CID 731115) is 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid is CC(C)Oc1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid?
The InChIKey is BYGOMSLCTBRKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)18-11-5-3-10(4-6-11)14-12(15)7-8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid?
4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-propan-2-yloxyanilino)butanoic acid is sourced from PubChem (CID 731115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).