ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate

C14H21NO2S — CID 67365394

IUPACethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)Nc1ccc(C)cc1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)13(9-10-18-3)15-12-7-5-11(2)6-8-12/h5-8,13,15H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeySPJSZCUVCBAOER-ZDUSSCGKSA-N
MW267.39 g/mol
LogP3.09
Rot. Bonds7

About ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate

ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate (PubChem CID 67365394) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
PubChem CID67365394
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)Nc1ccc(C)cc1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)13(9-10-18-3)15-12-7-5-11(2)6-8-12/h5-8,13,15H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeySPJSZCUVCBAOER-ZDUSSCGKSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
ethyl (2S)-2-[[4-(4-bromoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-4-methylsulfanylbutanoate
CID 102156853
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
CID 175174475
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
ethyl 2-(4-aminoanilino)butanoate
CID 154214416
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate (CID 67365394) is ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)Nc1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate?
The InChIKey is SPJSZCUVCBAOER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-17-14(16)13(9-10-18-3)15-12-7-5-11(2)6-8-12/h5-8,13,15H,4,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate?
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate has a molecular weight of 267.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 67365394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).