3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid

C20H20N2O4 — CID 54050665

IUPAC3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(C(C(=O)O)C(C)(C)NC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-20(2,22-18(23)15-6-4-13(12-21)5-7-15)17(19(24)25)14-8-10-16(26-3)11-9-14/h4-11,17H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLSQNKMPJEKISIQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.94
Rot. Bonds6

About 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid

3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 54050665) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid
PubChem CID54050665
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(C(C(=O)O)C(C)(C)NC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-20(2,22-18(23)15-6-4-13(12-21)5-7-15)17(19(24)25)14-8-10-16(26-3)11-9-14/h4-11,17H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLSQNKMPJEKISIQ-UHFFFAOYSA-N
XLogP2.94
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid (CID 54050665) is 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid is COc1ccc(C(C(=O)O)C(C)(C)NC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is LSQNKMPJEKISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2,22-18(23)15-6-4-13(12-21)5-7-15)17(19(24)25)14-8-10-16(26-3)11-9-14/h4-11,17H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid?
3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 54050665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).