[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

C18H20FN3O5S — CID 40607845

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)no1
InChIInChI=1S/C18H20FN3O5S/c1-10-8-15(22-27-10)21-18(25)12(3)28-9-16(23)26-11(2)17(24)20-14-6-4-13(19)5-7-14/h4-8,11-12H,9H2,1-3H3,(H,20,24)(H,21,22,25)/t11-,12-/m0/s1
InChIKeyQOROTRFZZKIHPG-RYUDHWBXSA-N
MW409.44 g/mol
LogP2.75
Rot. Bonds8

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 40607845) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID40607845
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)[C@H](C)SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)no1
InChIInChI=1S/C18H20FN3O5S/c1-10-8-15(22-27-10)21-18(25)12(3)28-9-16(23)26-11(2)17(24)20-14-6-4-13(19)5-7-14/h4-8,11-12H,9H2,1-3H3,(H,20,24)(H,21,22,25)/t11-,12-/m0/s1
InChIKeyQOROTRFZZKIHPG-RYUDHWBXSA-N
XLogP2.75
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 8858502
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7952600
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 8577668
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953523
(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51927010
2-[2-[4-(4-fluorophenoxy)butylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43060840
phenacyl 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953628
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8737806
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 8606866
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 40607845) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is Cc1cc(NC(=O)[C@H](C)SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)no1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is QOROTRFZZKIHPG-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-10-8-15(22-27-10)21-18(25)12(3)28-9-16(23)26-11(2)17(24)20-14-6-4-13(19)5-7-14/h4-8,11-12H,9H2,1-3H3,(H,20,24)(H,21,22,25)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 409.44 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 40607845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).