(2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid

C8H12N2O4S — CID 91008067

IUPAC(2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid
SMILESCn1c(O)cc(SC[C@H](N)C(=O)O)c1O
InChIInChI=1S/C8H12N2O4S/c1-10-6(11)2-5(7(10)12)15-3-4(9)8(13)14/h2,4,11-12H,3,9H2,1H3,(H,13,14)/t4-/m0/s1
InChIKeyOQIWKDZKZBWWRK-BYPYZUCNSA-N
MW232.26 g/mol
LogP-0.06
Rot. Bonds4

About (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid

(2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid (PubChem CID 91008067) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid
PubChem CID91008067
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name(2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid
SMILESCn1c(O)cc(SC[C@H](N)C(=O)O)c1O
InChIInChI=1S/C8H12N2O4S/c1-10-6(11)2-5(7(10)12)15-3-4(9)8(13)14/h2,4,11-12H,3,9H2,1H3,(H,13,14)/t4-/m0/s1
InChIKeyOQIWKDZKZBWWRK-BYPYZUCNSA-N
XLogP-0.06
TPSA108.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(Dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrole-2,5-diol
CID 53632382
2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)propanethioate
CID 53785056
(2R)-2-amino-3-(2,5-dihydroxypyrrol-1-yl)sulfanylpropanoic acid
CID 53878053
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
2-Acetylsulfanyl-4-(2,5-dihydroxypyrrol-1-yl)butanoic acid
CID 53948152
2-Acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 57088304
3-[2-(2,5-Dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid
CID 57142499
3-Acetylsulfanyl-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 57158537
5-(2,5-Dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one
CID 90728886
1-Ethyl-3-methylsulfanylpyrrole-2,5-diol
CID 90790725
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid (CID 91008067) is (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid is Cn1c(O)cc(SC[C@H](N)C(=O)O)c1O.
What is the InChIKey of (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid?
The InChIKey is OQIWKDZKZBWWRK-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-10-6(11)2-5(7(10)12)15-3-4(9)8(13)14/h2,4,11-12H,3,9H2,1H3,(H,13,14)/t4-/m0/s1.
What are the key properties of (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid?
(2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid has a molecular weight of 232.26 g/mol, XLogP of -0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 91008067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).