(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid

C9H13NO4 — CID 57004172

IUPAC(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H13NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h3-5,8,11-12H,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyWOJCMYBPKCVUBN-QMMMGPOBSA-N
MW199.21 g/mol
LogP1.18
Rot. Bonds3

About (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid

(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid (PubChem CID 57004172) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid
PubChem CID57004172
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H13NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h3-5,8,11-12H,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyWOJCMYBPKCVUBN-QMMMGPOBSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid (CID 57004172) is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid?
The InChIKey is WOJCMYBPKCVUBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(2)8(9(13)14)10-6(11)3-4-7(10)12/h3-5,8,11-12H,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid?
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid has a molecular weight of 199.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 57004172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).