3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid

C9H13NO4 — CID 91240616

IUPAC3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid
SMILESCc1c(C)c(O)n(CCC(=O)O)c1O
InChIInChI=1S/C9H13NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h13-14H,3-4H2,1-2H3,(H,11,12)
InChIKeyVYNLQSYRYNQLCQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.99
Rot. Bonds3

About 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid

3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid (PubChem CID 91240616) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid
PubChem CID91240616
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid
SMILESCc1c(C)c(O)n(CCC(=O)O)c1O
InChIInChI=1S/C9H13NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h13-14H,3-4H2,1-2H3,(H,11,12)
InChIKeyVYNLQSYRYNQLCQ-UHFFFAOYSA-N
XLogP0.99
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
3-(2,5-Dihydroxypyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 53929637
1-(Hydroxymethyl)-3,4-dimethylpyrrole-2,5-diol
CID 54194747
1,3,4-Trimethylpyrrole-2,5-diol
CID 54321733
3,4-Dimethyl-1-propan-2-ylpyrrole-2,5-diol
CID 90692852
1-(3,3-Dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
CID 90750204
Methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90775462
2-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid
CID 90856729
Methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 90878039

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid (CID 91240616) is 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid is Cc1c(C)c(O)n(CCC(=O)O)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid?
The InChIKey is VYNLQSYRYNQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h13-14H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid?
3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid is sourced from PubChem (CID 91240616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).