methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate

C12H17NO3S — CID 55055690

IUPACmethyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(O)c1ccccc1N
InChIInChI=1S/C12H17NO3S/c1-16-12(15)6-7-17-8-11(14)9-4-2-3-5-10(9)13/h2-5,11,14H,6-8,13H2,1H3
InChIKeyZDSAYYFCARFFDE-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.60
Rot. Bonds6

About methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate

methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate (PubChem CID 55055690) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
PubChem CID55055690
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(O)c1ccccc1N
InChIInChI=1S/C12H17NO3S/c1-16-12(15)6-7-17-8-11(14)9-4-2-3-5-10(9)13/h2-5,11,14H,6-8,13H2,1H3
InChIKeyZDSAYYFCARFFDE-UHFFFAOYSA-N
XLogP1.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
CID 64613723
methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
CID 62268640
(1R)-1-(2-aminophenyl)-2-dimethoxyphosphorylethanol
CID 101339254
methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate
CID 63331710
methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate
CID 64614353
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
CID 64612895
methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
CID 64612891
methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
CID 64612897
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
methyl 2-[1-(2-aminophenyl)ethylsulfamoyl]acetate
CID 54952516
methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 62268827

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate (CID 55055690) is methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate is COC(=O)CCSCC(O)c1ccccc1N.
What is the InChIKey of methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate?
The InChIKey is ZDSAYYFCARFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-12(15)6-7-17-8-11(14)9-4-2-3-5-10(9)13/h2-5,11,14H,6-8,13H2,1H3.
What are the key properties of methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate?
methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate has a molecular weight of 255.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate is sourced from PubChem (CID 55055690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).