methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate

C14H21NO2S — CID 116940309

IUPACmethyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
SMILESCCSc1ccc(C(N)C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-18-11-8-6-10(7-9-11)12(15)14(2,3)13(16)17-4/h6-9,12H,5,15H2,1-4H3
InChIKeyNGYUGLCATFHSGQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.00
Rot. Bonds5

About methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate

methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate (PubChem CID 116940309) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
PubChem CID116940309
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
SMILESCCSc1ccc(C(N)C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-18-11-8-6-10(7-9-11)12(15)14(2,3)13(16)17-4/h6-9,12H,5,15H2,1-4H3
InChIKeyNGYUGLCATFHSGQ-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
CID 116946012
methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate
CID 171252016
methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171240829
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171250033

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate (CID 116940309) is methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate is CCSc1ccc(C(N)C(C)(C)C(=O)OC)cc1.
What is the InChIKey of methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate?
The InChIKey is NGYUGLCATFHSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-18-11-8-6-10(7-9-11)12(15)14(2,3)13(16)17-4/h6-9,12H,5,15H2,1-4H3.
What are the key properties of methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate?
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate has a molecular weight of 267.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 116940309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).