3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid

C26H24N2O4 — CID 10812449

IUPAC3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C(=O)O)C(NC(=O)c1ccc(C#N)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H24N2O4/c1-26(2,25(30)31)23(28-24(29)21-10-8-18(16-27)9-11-21)20-12-14-22(15-13-20)32-17-19-6-4-3-5-7-19/h3-15,23H,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQVLYNACIBWDQJG-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.72
Rot. Bonds8

About 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid

3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 10812449) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID10812449
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C(=O)O)C(NC(=O)c1ccc(C#N)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H24N2O4/c1-26(2,25(30)31)23(28-24(29)21-10-8-18(16-27)9-11-21)20-12-14-22(15-13-20)32-17-19-6-4-3-5-7-19/h3-15,23H,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQVLYNACIBWDQJG-UHFFFAOYSA-N
XLogP4.72
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
N-[1-(4-cyanophenyl)ethyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 55582792
4-cyano-N-[(4-ethoxyphenyl)-phenylmethyl]benzamide
CID 55659561
N-methyl-4-phenylmethoxybenzamide
CID 2996745
4-[[4-(4-cyanophenyl)phenoxy]methyl]-N-phenylbenzamide
CID 7670252
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
2-[[(1R)-1-phenylethyl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 69303198
N-[(R)-cyano-(4-phenylmethoxyphenyl)methyl]acetamide
CID 95306841

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid (CID 10812449) is 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid is CC(C)(C(=O)O)C(NC(=O)c1ccc(C#N)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is QVLYNACIBWDQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-26(2,25(30)31)23(28-24(29)21-10-8-18(16-27)9-11-21)20-12-14-22(15-13-20)32-17-19-6-4-3-5-7-19/h3-15,23H,17H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 10812449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).