methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate

C11H15NO2S — CID 2769466

IUPACmethyl 3-amino-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(SC)cc1
InChIInChI=1S/C11H15NO2S/c1-14-11(13)7-10(12)8-3-5-9(15-2)6-4-8/h3-6,10H,7,12H2,1-2H3
InChIKeyUDZBDPGRFQAORG-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.97
Rot. Bonds4

About methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate

methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 2769466) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-methylsulfanylphenyl)propanoate
PubChem CID2769466
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 3-amino-3-(4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(SC)cc1
InChIInChI=1S/C11H15NO2S/c1-14-11(13)7-10(12)8-3-5-9(15-2)6-4-8/h3-6,10H,7,12H2,1-2H3
InChIKeyUDZBDPGRFQAORG-UHFFFAOYSA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate (CID 2769466) is methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate is COC(=O)CC(N)c1ccc(SC)cc1.
What is the InChIKey of methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is UDZBDPGRFQAORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-14-11(13)7-10(12)8-3-5-9(15-2)6-4-8/h3-6,10H,7,12H2,1-2H3.
What are the key properties of methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate?
methyl 3-amino-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 225.31 g/mol, XLogP of 1.97, 4 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-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 2769466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).