methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate

C12H17NO3S — CID 115123225

IUPACmethyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
SMILESCOC(=O)CC(O)CNc1ccc(SC)cc1
InChIInChI=1S/C12H17NO3S/c1-16-12(15)7-10(14)8-13-9-3-5-11(17-2)6-4-9/h3-6,10,13-14H,7-8H2,1-2H3
InChIKeyUYHYTAOGWONDTD-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.74
Rot. Bonds6

About methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate

methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate (PubChem CID 115123225) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
PubChem CID115123225
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
SMILESCOC(=O)CC(O)CNc1ccc(SC)cc1
InChIInChI=1S/C12H17NO3S/c1-16-12(15)7-10(14)8-13-9-3-5-11(17-2)6-4-9/h3-6,10,13-14H,7-8H2,1-2H3
InChIKeyUYHYTAOGWONDTD-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 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 ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
1-methoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 63931302
1-(2-methoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 106989080
(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
1-(2-ethoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 60897868
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 97293336
1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 60898444
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate?
The IUPAC name of methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate (CID 115123225) is methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate.
What is the SMILES notation for methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate?
The canonical SMILES for methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate is COC(=O)CC(O)CNc1ccc(SC)cc1.
What is the InChIKey of methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate?
The InChIKey is UYHYTAOGWONDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-12(15)7-10(14)8-13-9-3-5-11(17-2)6-4-9/h3-6,10,13-14H,7-8H2,1-2H3.
What are the key properties of methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate?
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate has a molecular weight of 255.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate is sourced from PubChem (CID 115123225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).