ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate

C18H27NO3S — CID 19785904

IUPACethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C18H27NO3S/c1-6-22-18(21)16(7-8-23-5)19-17(20)11-15-13(3)9-12(2)10-14(15)4/h9-10,16H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyIUQCUEVCQKQUND-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.96
Rot. Bonds8

About ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate

ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate (PubChem CID 19785904) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate
PubChem CID19785904
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nameethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate
SMILESCCOC(=O)C(CCSC)NC(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C18H27NO3S/c1-6-22-18(21)16(7-8-23-5)19-17(20)11-15-13(3)9-12(2)10-14(15)4/h9-10,16H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyIUQCUEVCQKQUND-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate with MolForge

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
N-propan-2-yl-2-(2,4,6-trimethylphenyl)acetamide
CID 110767844
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
ethyl 2-[[2-[[4-[[2-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-9,10-dioxoanthracen-1-yl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 4103287
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 40674043
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate (CID 19785904) is ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate is CCOC(=O)C(CCSC)NC(=O)Cc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate?
The InChIKey is IUQCUEVCQKQUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-6-22-18(21)16(7-8-23-5)19-17(20)11-15-13(3)9-12(2)10-14(15)4/h9-10,16H,6-8,11H2,1-5H3,(H,19,20).
What are the key properties of ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate?
ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate has a molecular weight of 337.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate is sourced from PubChem (CID 19785904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).