3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid

C17H15ClFNO3 — CID 45432117

IUPAC3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H15ClFNO3/c1-10-5-7-11(8-6-10)14(9-15(21)22)20-17(23)16-12(18)3-2-4-13(16)19/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyVQGVFHGRWCXPHJ-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.73
Rot. Bonds5

About 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid

3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 45432117) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID45432117
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H15ClFNO3/c1-10-5-7-11(8-6-10)14(9-15(21)22)20-17(23)16-12(18)3-2-4-13(16)19/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyVQGVFHGRWCXPHJ-UHFFFAOYSA-N
XLogP3.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(3S)-3-(4-chlorophenyl)-3-[(2,6-dichlorobenzoyl)amino]propanoate
CID 7310460
3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432180
ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
CID 124854483
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
2-chloro-6-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920045
2-chloro-6-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252320
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid (CID 45432117) is 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is VQGVFHGRWCXPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10-5-7-11(8-6-10)14(9-15(21)22)20-17(23)16-12(18)3-2-4-13(16)19/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid?
3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 335.76 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 45432117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).