methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate

C14H21NO2S — CID 62013452

IUPACmethyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
SMILESCOC(=O)CCCN(C)CCSc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-15(10-6-9-14(16)17-2)11-12-18-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyRJGUWPISPCLGQA-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.66
Rot. Bonds8

About methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate

methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate (PubChem CID 62013452) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
PubChem CID62013452
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
SMILESCOC(=O)CCCN(C)CCSc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-15(10-6-9-14(16)17-2)11-12-18-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyRJGUWPISPCLGQA-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate
CID 86917250
N,N-dimethyl-2-[methyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962685
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
CID 54979234

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate (CID 62013452) is methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate is COC(=O)CCCN(C)CCSc1ccccc1.
What is the InChIKey of methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate?
The InChIKey is RJGUWPISPCLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-15(10-6-9-14(16)17-2)11-12-18-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3.
What are the key properties of methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate?
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate has a molecular weight of 267.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate is sourced from PubChem (CID 62013452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).