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

C21H25NO4 — CID 5294673

IUPAC3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-9-5-14(6-10-16)18(13-19(23)24)22-20(25)15-7-11-17(26-4)12-8-15/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyKNARZXBKENLRAV-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.94
Rot. Bonds6

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

3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid (PubChem CID 5294673) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
PubChem CID5294673
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-9-5-14(6-10-16)18(13-19(23)24)22-20(25)15-7-11-17(26-4)12-8-15/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyKNARZXBKENLRAV-UHFFFAOYSA-N
XLogP3.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid (CID 5294673) is 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid is COc1ccc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid?
The InChIKey is KNARZXBKENLRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)16-9-5-14(6-10-16)18(13-19(23)24)22-20(25)15-7-11-17(26-4)12-8-15/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 5294673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).