4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid

C17H14N2O3 — CID 68837736

IUPAC4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid
SMILESN#Cc1ccc(-c2ccc(C(CC(N)=O)C(=O)O)cc2)cc1
InChIInChI=1S/C17H14N2O3/c18-10-11-1-3-12(4-2-11)13-5-7-14(8-6-13)15(17(21)22)9-16(19)20/h1-8,15H,9H2,(H2,19,20)(H,21,22)
InChIKeyYCIWHCUKMSXORP-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.27
Rot. Bonds5

About 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid

4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid (PubChem CID 68837736) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid
PubChem CID68837736
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid
SMILESN#Cc1ccc(-c2ccc(C(CC(N)=O)C(=O)O)cc2)cc1
InChIInChI=1S/C17H14N2O3/c18-10-11-1-3-12(4-2-11)13-5-7-14(8-6-13)15(17(21)22)9-16(19)20/h1-8,15H,9H2,(H2,19,20)(H,21,22)
InChIKeyYCIWHCUKMSXORP-UHFFFAOYSA-N
XLogP2.27
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
3-amino-N-[2-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(4-phenylphenyl)propanamide
CID 67620000

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid (CID 68837736) is 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid is N#Cc1ccc(-c2ccc(C(CC(N)=O)C(=O)O)cc2)cc1.
What is the InChIKey of 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is YCIWHCUKMSXORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-10-11-1-3-12(4-2-11)13-5-7-14(8-6-13)15(17(21)22)9-16(19)20/h1-8,15H,9H2,(H2,19,20)(H,21,22).
What are the key properties of 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid?
4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 68837736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).