methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate

C12H17NO2S — CID 156849132

IUPACmethyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1cccc(SC)c1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)10(8-13)6-9-4-3-5-11(7-9)16-2/h3-5,7,10H,6,8,13H2,1-2H3
InChIKeyFFTOZSMPEYKWLK-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate

methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate (PubChem CID 156849132) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
PubChem CID156849132
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1cccc(SC)c1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)10(8-13)6-9-4-3-5-11(7-9)16-2/h3-5,7,10H,6,8,13H2,1-2H3
InChIKeyFFTOZSMPEYKWLK-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-(aminomethyl)-3-(3-ethoxyphenyl)propanoate
CID 60872757
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
CID 170899853
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
CID 63669742
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
CID 156849990

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate (CID 156849132) is methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate is COC(=O)C(CN)Cc1cccc(SC)c1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate?
The InChIKey is FFTOZSMPEYKWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-12(14)10(8-13)6-9-4-3-5-11(7-9)16-2/h3-5,7,10H,6,8,13H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate?
methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate has a molecular weight of 239.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 156849132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).