[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C21H22ClFN2O4 — CID 7573235

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C21H22ClFN2O4/c1-13(2)20(25-18(26)10-14-6-4-3-5-7-14)21(28)29-12-19(27)24-17-11-15(22)8-9-16(17)23/h3-9,11,13,20H,10,12H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyNRUXUWQTRBCLMF-FQEVSTJZSA-N
MW420.87 g/mol
LogP3.34
Rot. Bonds8

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573235) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573235
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C21H22ClFN2O4/c1-13(2)20(25-18(26)10-14-6-4-3-5-7-14)21(28)29-12-19(27)24-17-11-15(22)8-9-16(17)23/h3-9,11,13,20H,10,12H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyNRUXUWQTRBCLMF-FQEVSTJZSA-N
XLogP3.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55928290
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42124439
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55936922
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7834140
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935902

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573235) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is NRUXUWQTRBCLMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-13(2)20(25-18(26)10-14-6-4-3-5-7-14)21(28)29-12-19(27)24-17-11-15(22)8-9-16(17)23/h3-9,11,13,20H,10,12H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 420.87 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).