2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid

C22H19ClN2O3 — CID 141265929

IUPAC2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(-c2ccccc2Cl)cn1
InChIInChI=1S/C22H19ClN2O3/c23-19-9-5-4-8-18(19)16-10-11-20(24-14-16)25-21(26)13-17(22(27)28)12-15-6-2-1-3-7-15/h1-11,14,17H,12-13H2,(H,27,28)(H,24,25,26)
InChIKeyGDOLEOVRVKNPFM-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.67
Rot. Bonds7

About 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid

2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 141265929) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID141265929
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(-c2ccccc2Cl)cn1
InChIInChI=1S/C22H19ClN2O3/c23-19-9-5-4-8-18(19)16-10-11-20(24-14-16)25-21(26)13-17(22(27)28)12-15-6-2-1-3-7-15/h1-11,14,17H,12-13H2,(H,27,28)(H,24,25,26)
InChIKeyGDOLEOVRVKNPFM-UHFFFAOYSA-N
XLogP4.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
CID 143314091
2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
CID 70987733
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide
CID 58486647
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
2-benzyl-3-(2-chlorophenoxy)propanoic acid
CID 117241638
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517
(3R)-N-(5-chloro-2-pyridinyl)-3-phenylbutanamide
CID 7277749
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
[(2R)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-2-pyridinyl)amino]propan-2-yl]carbamic acid
CID 141165087
2-(4-methylphenyl)-N-(5-phenyl-2-pyridinyl)acetamide
CID 90935995

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid (CID 141265929) is 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(-c2ccccc2Cl)cn1.
What is the InChIKey of 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is GDOLEOVRVKNPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c23-19-9-5-4-8-18(19)16-10-11-20(24-14-16)25-21(26)13-17(22(27)28)12-15-6-2-1-3-7-15/h1-11,14,17H,12-13H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid?
2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 394.86 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 141265929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).