[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C17H21BrN2O3S — CID 8705422

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C
InChIInChI=1S/C17H21BrN2O3S/c1-11(2)17(4,10-19)20-15(21)8-23-16(22)9-24-14-6-5-13(18)7-12(14)3/h5-7,11H,8-9H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyMDBWLFSOTMWYKI-KRWDZBQOSA-N
MW413.34 g/mol
LogP3.45
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 8705422) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID8705422
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C
InChIInChI=1S/C17H21BrN2O3S/c1-11(2)17(4,10-19)20-15(21)8-23-16(22)9-24-14-6-5-13(18)7-12(14)3/h5-7,11H,8-9H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyMDBWLFSOTMWYKI-KRWDZBQOSA-N
XLogP3.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364203
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813201
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 23883215

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 8705422) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is MDBWLFSOTMWYKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-11(2)17(4,10-19)20-15(21)8-23-16(22)9-24-14-6-5-13(18)7-12(14)3/h5-7,11H,8-9H2,1-4H3,(H,20,21)/t17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 413.34 g/mol, XLogP of 3.45, 7 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] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 8705422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).