methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate

C11H14N2O3S — CID 115547531

IUPACmethyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(C(N)=O)c1N
InChIInChI=1S/C11H14N2O3S/c1-16-9(14)5-6-17-8-4-2-3-7(10(8)12)11(13)15/h2-4H,5-6,12H2,1H3,(H2,13,15)
InChIKeyOYSJMQXOADOGSI-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.02
Rot. Bonds5

About methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate

methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate (PubChem CID 115547531) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
PubChem CID115547531
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namemethyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(C(N)=O)c1N
InChIInChI=1S/C11H14N2O3S/c1-16-9(14)5-6-17-8-4-2-3-7(10(8)12)11(13)15/h2-4H,5-6,12H2,1H3,(H2,13,15)
InChIKeyOYSJMQXOADOGSI-UHFFFAOYSA-N
XLogP1.02
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-hydroxypropylsulfanyl)benzamide
CID 115547680
2-amino-3-methylsulfanylbenzamide
CID 115547557
2-amino-3-benzylsulfanylbenzamide
CID 113333393
methyl 3-(2-fluoro-3-methoxyphenyl)sulfanylpropanoate
CID 155035663
2-amino-3-[2-(diethylamino)-2-oxoethyl]sulfanylbenzamide
CID 114234242
methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
CID 114884199
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
2-amino-3-(cyclopentylmethylsulfanyl)benzamide
CID 115547631
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
CID 107752994
methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
CID 43617645

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate (CID 115547531) is methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate is COC(=O)CCSc1cccc(C(N)=O)c1N.
What is the InChIKey of methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate?
The InChIKey is OYSJMQXOADOGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-16-9(14)5-6-17-8-4-2-3-7(10(8)12)11(13)15/h2-4H,5-6,12H2,1H3,(H2,13,15).
What are the key properties of methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate?
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate has a molecular weight of 254.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate is sourced from PubChem (CID 115547531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).