4-anilino-3-benzyl-4-oxobutanoic acid

C17H17NO3 — CID 2909283

IUPAC4-anilino-3-benzyl-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H17NO3/c19-16(20)12-14(11-13-7-3-1-4-8-13)17(21)18-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H,18,21)(H,19,20)
InChIKeyNKTILEMBPYSAIR-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.96
Rot. Bonds6

About 4-anilino-3-benzyl-4-oxobutanoic acid

4-anilino-3-benzyl-4-oxobutanoic acid (PubChem CID 2909283) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-anilino-3-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-anilino-3-benzyl-4-oxobutanoic acid
PubChem CID2909283
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-anilino-3-benzyl-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H17NO3/c19-16(20)12-14(11-13-7-3-1-4-8-13)17(21)18-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H,18,21)(H,19,20)
InChIKeyNKTILEMBPYSAIR-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
(2S)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940527
(2R)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940528
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
CID 19842346
(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
CID 951097
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
CID 169258199
2-benzylbutanedioic acid;ethanol
CID 174894815
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-anilino-3-benzyl-4-oxobutanoic acid (CID 2909283) is 4-anilino-3-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-anilino-3-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-anilino-3-benzyl-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-anilino-3-benzyl-4-oxobutanoic acid?
The InChIKey is NKTILEMBPYSAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16(20)12-14(11-13-7-3-1-4-8-13)17(21)18-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H,18,21)(H,19,20).
What are the key properties of 4-anilino-3-benzyl-4-oxobutanoic acid?
4-anilino-3-benzyl-4-oxobutanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 2909283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).