(2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide

C19H21FN2O3 — CID 124608859

IUPAC(2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@](C)(O)C(=O)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O3/c1-13(14-6-4-3-5-7-14)19(2,25)18(24)21-12-17(23)22-16-10-8-15(20)9-11-16/h3-11,13,25H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,19-/m0/s1
InChIKeyQAIIDIYVRJNVAG-DJJJIMSYSA-N
MW344.39 g/mol
LogP2.44
Rot. Bonds6

About (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide

(2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide (PubChem CID 124608859) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide
PubChem CID124608859
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@](C)(O)C(=O)NCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O3/c1-13(14-6-4-3-5-7-14)19(2,25)18(24)21-12-17(23)22-16-10-8-15(20)9-11-16/h3-11,13,25H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,19-/m0/s1
InChIKeyQAIIDIYVRJNVAG-DJJJIMSYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266159
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 5205104
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 8578945
4-[[2-(4-fluoroanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54813381
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773154
N-(4-fluorophenyl)-2-[(3-propan-2-ylphenyl)carbamoylamino]acetamide
CID 49277700
N-(4-fluorophenyl)-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962173
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium
CID 9118852
3-(4-fluorophenyl)-2-hydroxy-2-methylbutanoic acid
CID 79303766
N-(4-fluorophenyl)-2-(2-hydroxypropylamino)acetamide
CID 43389711
N-(4-fluorophenyl)-2-(2,3,3-trimethylbutylamino)acetamide
CID 83143170

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
The IUPAC name of (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide (CID 124608859) is (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide.
What is the SMILES notation for (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
The canonical SMILES for (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide is C[C@@H](c1ccccc1)[C@](C)(O)C(=O)NCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
The InChIKey is QAIIDIYVRJNVAG-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-13(14-6-4-3-5-7-14)19(2,25)18(24)21-12-17(23)22-16-10-8-15(20)9-11-16/h3-11,13,25H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
(2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide has a molecular weight of 344.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-hydroxy-2-methyl-3-phenylbutanamide is sourced from PubChem (CID 124608859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).