methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate

C11H17NO3S — CID 142750639

IUPACmethyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)n1cccc1CO
InChIInChI=1S/C11H17NO3S/c1-15-11(14)10(5-7-16-2)12-6-3-4-9(12)8-13/h3-4,6,10,13H,5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyYWXJEWBTRNKQAS-JTQLQIEISA-N
MW243.33 g/mol
LogP1.45
Rot. Bonds6

About methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate

methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate (PubChem CID 142750639) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate
PubChem CID142750639
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namemethyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)n1cccc1CO
InChIInChI=1S/C11H17NO3S/c1-15-11(14)10(5-7-16-2)12-6-3-4-9(12)8-13/h3-4,6,10,13H,5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyYWXJEWBTRNKQAS-JTQLQIEISA-N
XLogP1.45
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate
CID 11782448
methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate
CID 95135313
dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate
CID 10777253
methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
CID 164884512
methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate
CID 23271461
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate
CID 11900566
methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
CID 21326428
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate (CID 142750639) is methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)n1cccc1CO.
What is the InChIKey of methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate?
The InChIKey is YWXJEWBTRNKQAS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NO3S/c1-15-11(14)10(5-7-16-2)12-6-3-4-9(12)8-13/h3-4,6,10,13H,5,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate?
methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate has a molecular weight of 243.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 142750639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).