3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid

C17H15ClFNO3 — CID 75513392

IUPAC3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1cccc(F)c1Cl)c1ccccc1
InChIInChI=1S/C17H15ClFNO3/c1-10(17(22)23)15(11-6-3-2-4-7-11)20-16(21)12-8-5-9-13(19)14(12)18/h2-10,15H,1H3,(H,20,21)(H,22,23)
InChIKeyVKTHABRYKXGGHC-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.67
Rot. Bonds5

About 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid

3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 75513392) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID75513392
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1cccc(F)c1Cl)c1ccccc1
InChIInChI=1S/C17H15ClFNO3/c1-10(17(22)23)15(11-6-3-2-4-7-11)20-16(21)12-8-5-9-13(19)14(12)18/h2-10,15H,1H3,(H,20,21)(H,22,23)
InChIKeyVKTHABRYKXGGHC-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
3-[[2-(2-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75513395
2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119219025
N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide
CID 114177751
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
N-(1,1-diphenylpropan-2-yl)-2-fluorobenzamide
CID 46432015

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid (CID 75513392) is 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)c1cccc(F)c1Cl)c1ccccc1.
What is the InChIKey of 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is VKTHABRYKXGGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10(17(22)23)15(11-6-3-2-4-7-11)20-16(21)12-8-5-9-13(19)14(12)18/h2-10,15H,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid?
3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 335.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 75513392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).