3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid

C13H14ClFN2O4 — CID 50985332

IUPAC3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O4/c14-9-7-8(1-2-10(9)15)17-12(19)4-3-11(18)16-6-5-13(20)21/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)
InChIKeyLIPBXIVMGDWPIS-UHFFFAOYSA-N
MW316.72 g/mol
LogP1.79
Rot. Bonds7

About 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid

3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 50985332) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID50985332
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O4/c14-9-7-8(1-2-10(9)15)17-12(19)4-3-11(18)16-6-5-13(20)21/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)
InChIKeyLIPBXIVMGDWPIS-UHFFFAOYSA-N
XLogP1.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
N'-(3-chloro-4-fluorophenyl)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]butanediamide
CID 50959320
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(4-acetamidophenyl)-3-(3-chloro-4-fluoroanilino)propanamide
CID 109038816
N'-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943891
N-(3-chloro-4-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 20969055
N'-(3-chloro-4-fluorophenyl)-N-pentylpropanediamide
CID 108951922
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
N-(3-chloro-4-fluorophenyl)-3-(4-phenoxyanilino)propanamide
CID 109038759
N-(3-chloro-4-fluorophenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038437

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid (CID 50985332) is 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid is O=C(O)CCNC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is LIPBXIVMGDWPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-9-7-8(1-2-10(9)15)17-12(19)4-3-11(18)16-6-5-13(20)21/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid?
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 316.72 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 50985332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).