3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C14H16N2O3S — CID 64915481

IUPAC3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)Nc1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-10(14(18)19)8-20-9-13(17)16-12-4-2-11(3-5-12)6-7-15/h2-5,10H,6,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJWYYCVNKALMGGF-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.15
Rot. Bonds7

About 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64915481) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64915481
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)Nc1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-10(14(18)19)8-20-9-13(17)16-12-4-2-11(3-5-12)6-7-15/h2-5,10H,6,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJWYYCVNKALMGGF-UHFFFAOYSA-N
XLogP2.15
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682889
3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914068
2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 6930186
N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417940
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(azetidin-3-ylmethylsulfanyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 66290955
N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 9260610
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64915481) is 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)Nc1ccc(CC#N)cc1)C(=O)O.
What is the InChIKey of 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JWYYCVNKALMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(14(18)19)8-20-9-13(17)16-12-4-2-11(3-5-12)6-7-15/h2-5,10H,6,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64915481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).