[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C16H17FN2O3S — CID 7355264

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@](C#N)(NC(=O)COC(=O)CSc1ccccc1F)C1CC1
InChIInChI=1S/C16H17FN2O3S/c1-16(10-18,11-6-7-11)19-14(20)8-22-15(21)9-23-13-5-3-2-4-12(13)17/h2-5,11H,6-9H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyPISLYFAUUBBSRC-MRXNPFEDSA-N
MW336.39 g/mol
LogP2.27
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355264) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355264
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@](C#N)(NC(=O)COC(=O)CSc1ccccc1F)C1CC1
InChIInChI=1S/C16H17FN2O3S/c1-16(10-18,11-6-7-11)19-14(20)8-22-15(21)9-23-13-5-3-2-4-12(13)17/h2-5,11H,6-9H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyPISLYFAUUBBSRC-MRXNPFEDSA-N
XLogP2.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355264) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is C[C@](C#N)(NC(=O)COC(=O)CSc1ccccc1F)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is PISLYFAUUBBSRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-16(10-18,11-6-7-11)19-14(20)8-22-15(21)9-23-13-5-3-2-4-12(13)17/h2-5,11H,6-9H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 336.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).