(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid

C7H9NO4S — CID 54030153

IUPAC(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)n1c(O)ccc1O
InChIInChI=1S/C7H9NO4S/c9-5-1-2-6(10)8(5)4(3-13)7(11)12/h1-2,4,9-10,13H,3H2,(H,11,12)/t4-/m0/s1
InChIKeyLEZVMUXXQHKVHD-BYPYZUCNSA-N
MW203.22 g/mol
LogP0.45
Rot. Bonds3

About (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid

(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid (PubChem CID 54030153) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
PubChem CID54030153
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)n1c(O)ccc1O
InChIInChI=1S/C7H9NO4S/c9-5-1-2-6(10)8(5)4(3-13)7(11)12/h1-2,4,9-10,13H,3H2,(H,11,12)/t4-/m0/s1
InChIKeyLEZVMUXXQHKVHD-BYPYZUCNSA-N
XLogP0.45
TPSA82.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54509190
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
Fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate
CID 123471607
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
1-(2-Sulfanylethyl)pyrrole-2,5-diol
CID 53649574

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid (CID 54030153) is (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid is O=C(O)[C@H](CS)n1c(O)ccc1O.
What is the InChIKey of (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid?
The InChIKey is LEZVMUXXQHKVHD-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9NO4S/c9-5-1-2-6(10)8(5)4(3-13)7(11)12/h1-2,4,9-10,13H,3H2,(H,11,12)/t4-/m0/s1.
What are the key properties of (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid?
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid has a molecular weight of 203.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 54030153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).