3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid

C21H25NO3 — CID 4042191

IUPAC3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)17-11-9-16(10-12-17)18(14-20(24)25)22-19(23)13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGLXOJZFFKJUVNN-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.86
Rot. Bonds6

About 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid

3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 4042191) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
PubChem CID4042191
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)17-11-9-16(10-12-17)18(14-20(24)25)22-19(23)13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGLXOJZFFKJUVNN-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid (CID 4042191) is 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is GLXOJZFFKJUVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)17-11-9-16(10-12-17)18(14-20(24)25)22-19(23)13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 4042191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).