methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate

C11H15NO3S — CID 171788238

IUPACmethyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(SC)c(N)c1
InChIInChI=1S/C11H15NO3S/c1-7(11(13)14-2)15-8-4-5-10(16-3)9(12)6-8/h4-7H,12H2,1-3H3/t7-/m0/s1
InChIKeyVCFYZGGPVGBJIO-ZETCQYMHSA-N
MW241.31 g/mol
LogP1.93
Rot. Bonds4

About methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate

methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate (PubChem CID 171788238) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate
PubChem CID171788238
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(SC)c(N)c1
InChIInChI=1S/C11H15NO3S/c1-7(11(13)14-2)15-8-4-5-10(16-3)9(12)6-8/h4-7H,12H2,1-3H3/t7-/m0/s1
InChIKeyVCFYZGGPVGBJIO-ZETCQYMHSA-N
XLogP1.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl (2S)-2-(3,5-dimethoxyphenoxy)propanoate
CID 97170688
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
CID 174470563
methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate
CID 103337876
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
methyl (2R)-2-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 107708333
methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate
CID 14855595

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate?
The IUPAC name of methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate (CID 171788238) is methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate is COC(=O)[C@H](C)Oc1ccc(SC)c(N)c1.
What is the InChIKey of methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate?
The InChIKey is VCFYZGGPVGBJIO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(11(13)14-2)15-8-4-5-10(16-3)9(12)6-8/h4-7H,12H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate?
methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate has a molecular weight of 241.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-amino-4-methylsulfanylphenoxy)propanoate is sourced from PubChem (CID 171788238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).