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

C₁₇H₁₈FN₃O₅S — CID 8577668

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

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 8577668) has the molecular formula C₁₇H₁₈FN₃O₅S and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

• Compound Name: [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
• PubChem CID: 8577668
• Molecular Formula: C₁₇H₁₈FN₃O₅S
• Molecular Weight: 395.41 g/mol
• Exact Mass: 395.10
• IUPAC Name: [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
• SMILES: Cc1cc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)no1
• InChI: InChI=1S/C17H18FN3O5S/c1-10-6-14(21-26-10)20-15(22)8-27-9-16(23)25-11(2)17(24)19-13-5-3-4-12(18)7-13/h3-7,11H,8-9H2,1-2H3,(H,19,24)(H,20,21,22)/t11-/m1/s1
• InChIKey: VPCFHKURPWXENJ-LLVKDONJSA-N
• XLogP: 2.36
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.41
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 8577668) is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

What is the SMILES notation for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The canonical SMILES for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)no1.

What is the InChIKey of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The InChIKey is VPCFHKURPWXENJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-10-6-14(21-26-10)20-15(22)8-27-9-16(23)25-11(2)17(24)19-13-5-3-4-12(18)7-13/h3-7,11H,8-9H2,1-2H3,(H,19,24)(H,20,21,22)/t11-/m1/s1.

What are the key properties of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 395.41 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8577668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8577668 — identifiers, structure, computed properties (public domain)

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