3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid

C20H23NO3 — CID 17341936

IUPAC3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyIMRDLYFNSFXCTK-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.25
Rot. Bonds5

About 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid

3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid (PubChem CID 17341936) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid
PubChem CID17341936
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyIMRDLYFNSFXCTK-UHFFFAOYSA-N
XLogP4.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid (CID 17341936) is 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid?
The InChIKey is IMRDLYFNSFXCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid?
3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-tert-butylbenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 17341936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).