3-(4-phenylbutanoylamino)benzoic acid

C17H17NO3 — CID 885297

IUPAC3-(4-phenylbutanoylamino)benzoic acid
SMILESO=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO3/c19-16(11-4-8-13-6-2-1-3-7-13)18-15-10-5-9-14(12-15)17(20)21/h1-3,5-7,9-10,12H,4,8,11H2,(H,18,19)(H,20,21)
InChIKeyJPSTYZNTDOOHJT-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.35
Rot. Bonds6

About 3-(4-phenylbutanoylamino)benzoic acid

3-(4-phenylbutanoylamino)benzoic acid (PubChem CID 885297) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(4-phenylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-phenylbutanoylamino)benzoic acid
PubChem CID885297
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(4-phenylbutanoylamino)benzoic acid
SMILESO=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO3/c19-16(11-4-8-13-6-2-1-3-7-13)18-15-10-5-9-14(12-15)17(20)21/h1-3,5-7,9-10,12H,4,8,11H2,(H,18,19)(H,20,21)
InChIKeyJPSTYZNTDOOHJT-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylbutanoylamino)benzoic acid?
The IUPAC name of 3-(4-phenylbutanoylamino)benzoic acid (CID 885297) is 3-(4-phenylbutanoylamino)benzoic acid.
What is the SMILES notation for 3-(4-phenylbutanoylamino)benzoic acid?
The canonical SMILES for 3-(4-phenylbutanoylamino)benzoic acid is O=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-phenylbutanoylamino)benzoic acid?
The InChIKey is JPSTYZNTDOOHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16(11-4-8-13-6-2-1-3-7-13)18-15-10-5-9-14(12-15)17(20)21/h1-3,5-7,9-10,12H,4,8,11H2,(H,18,19)(H,20,21).
What are the key properties of 3-(4-phenylbutanoylamino)benzoic acid?
3-(4-phenylbutanoylamino)benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbutanoylamino)benzoic acid is sourced from PubChem (CID 885297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).