(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid

C11H12ClFN2O3 — CID 83193996

IUPAC(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)Nc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyXOJZDLFYNKTDHA-LURJTMIESA-N
MW274.68 g/mol
LogP1.48
Rot. Bonds5

About (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid

(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83193996) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID83193996
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)Nc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyXOJZDLFYNKTDHA-LURJTMIESA-N
XLogP1.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
N-(4-chloro-2-fluorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336002
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43467290
(2R)-2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83194252
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
CID 83194030
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 62638871
N-(4-chloro-2-fluorophenyl)-4-hydroxypentanamide
CID 79191552
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(3S)-N-(4-chloro-2-fluorophenyl)-3-phenylbutanamide
CID 7774548
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9263707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid (CID 83193996) is (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid is C[C@H](NCC(=O)Nc1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is XOJZDLFYNKTDHA-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 274.68 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83193996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).