[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C17H21FN2O3S — CID 7972411

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O3S/c1-12(2)17(3,11-19)20-15(21)10-23-16(22)8-9-24-14-6-4-13(18)5-7-14/h4-7,12H,8-10H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyKWIRPKGYRUGMGM-KRWDZBQOSA-N
MW352.43 g/mol
LogP2.91
Rot. Bonds8

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7972411) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7972411
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O3S/c1-12(2)17(3,11-19)20-15(21)10-23-16(22)8-9-24-14-6-4-13(18)5-7-14/h4-7,12H,8-10H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyKWIRPKGYRUGMGM-KRWDZBQOSA-N
XLogP2.91
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848694
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579100
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662599
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8894009
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-fluoroanilino)acetamide
CID 51727361
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7630632

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7972411) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is KWIRPKGYRUGMGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-12(2)17(3,11-19)20-15(21)10-23-16(22)8-9-24-14-6-4-13(18)5-7-14/h4-7,12H,8-10H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7972411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).