[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C14H17FN2O4S — CID 7892847

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@H](OC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C14H17FN2O4S/c1-8(13(16)19)21-14(20)9(2)22-7-12(18)17-11-5-3-10(15)4-6-11/h3-6,8-9H,7H2,1-2H3,(H2,16,19)(H,17,18)/t8-,9-/m0/s1
InChIKeyREIJSFIRBVJIHM-IUCAKERBSA-N
MW328.37 g/mol
LogP1.30
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 7892847) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID7892847
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@H](OC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C14H17FN2O4S/c1-8(13(16)19)21-14(20)9(2)22-7-12(18)17-11-5-3-10(15)4-6-11/h3-6,8-9H,7H2,1-2H3,(H2,16,19)(H,17,18)/t8-,9-/m0/s1
InChIKeyREIJSFIRBVJIHM-IUCAKERBSA-N
XLogP1.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate with MolForge

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55356243
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892863
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55404550
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55423922
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 51638086
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 7892847) is [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is C[C@H](OC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is REIJSFIRBVJIHM-IUCAKERBSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-8(13(16)19)21-14(20)9(2)22-7-12(18)17-11-5-3-10(15)4-6-11/h3-6,8-9H,7H2,1-2H3,(H2,16,19)(H,17,18)/t8-,9-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 328.37 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7892847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).