4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid

C20H23NO3 — CID 10829907

IUPAC4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid
SMILESCCC(C(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-2-18(16-8-4-3-5-9-16)20(24)21-17-13-11-15(12-14-17)7-6-10-19(22)23/h3-5,8-9,11-14,18H,2,6-7,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyJYJJZEZHHUDUQH-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.23
Rot. Bonds8

About 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid

4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid (PubChem CID 10829907) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid
PubChem CID10829907
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid
SMILESCCC(C(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-2-18(16-8-4-3-5-9-16)20(24)21-17-13-11-15(12-14-17)7-6-10-19(22)23/h3-5,8-9,11-14,18H,2,6-7,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyJYJJZEZHHUDUQH-UHFFFAOYSA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid?
The IUPAC name of 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid (CID 10829907) is 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid is CCC(C(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid?
The InChIKey is JYJJZEZHHUDUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-2-18(16-8-4-3-5-9-16)20(24)21-17-13-11-15(12-14-17)7-6-10-19(22)23/h3-5,8-9,11-14,18H,2,6-7,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid?
4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid has a molecular weight of 325.41 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenylbutanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 10829907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).