4-benzamido-4-oxobutanoic acid

C11H11NO4 — CID 3022143

IUPAC4-benzamido-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c13-9(6-7-10(14)15)12-11(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)(H,12,13,16)
InChIKeyBTMTUVUQGHSUMT-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.81
Rot. Bonds4

About 4-benzamido-4-oxobutanoic acid

4-benzamido-4-oxobutanoic acid (PubChem CID 3022143) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-benzamido-4-oxobutanoic acid.

Molecular Properties

Compound Name4-benzamido-4-oxobutanoic acid
PubChem CID3022143
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-benzamido-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C11H11NO4/c13-9(6-7-10(14)15)12-11(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)(H,12,13,16)
InChIKeyBTMTUVUQGHSUMT-UHFFFAOYSA-N
XLogP0.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzamido-4-oxobutanoic acid?
The IUPAC name of 4-benzamido-4-oxobutanoic acid (CID 3022143) is 4-benzamido-4-oxobutanoic acid.
What is the SMILES notation for 4-benzamido-4-oxobutanoic acid?
The canonical SMILES for 4-benzamido-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)c1ccccc1.
What is the InChIKey of 4-benzamido-4-oxobutanoic acid?
The InChIKey is BTMTUVUQGHSUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-9(6-7-10(14)15)12-11(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)(H,12,13,16).
What are the key properties of 4-benzamido-4-oxobutanoic acid?
4-benzamido-4-oxobutanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-4-oxobutanoic acid is sourced from PubChem (CID 3022143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).