3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid

C9H11NO5S — CID 57142499

IUPAC3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c11-6-1-2-7(12)10(6)5-9(15)16-4-3-8(13)14/h1-2,11-12H,3-5H2,(H,13,14)
InChIKeyQFYZYJWDTUDARH-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.63
Rot. Bonds5

About 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid

3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid (PubChem CID 57142499) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid
PubChem CID57142499
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(=O)Cn1c(O)ccc1O
InChIInChI=1S/C9H11NO5S/c11-6-1-2-7(12)10(6)5-9(15)16-4-3-8(13)14/h1-2,11-12H,3-5H2,(H,13,14)
InChIKeyQFYZYJWDTUDARH-UHFFFAOYSA-N
XLogP0.63
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid (CID 57142499) is 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid is O=C(O)CCSC(=O)Cn1c(O)ccc1O.
What is the InChIKey of 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid?
The InChIKey is QFYZYJWDTUDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c11-6-1-2-7(12)10(6)5-9(15)16-4-3-8(13)14/h1-2,11-12H,3-5H2,(H,13,14).
What are the key properties of 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid?
3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]sulfanylpropanoic acid is sourced from PubChem (CID 57142499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).