2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid

C10H13NO5S — CID 54159553

IUPAC2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid
SMILESCCC(SC(C)=O)(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C10H13NO5S/c1-3-10(9(15)16,17-6(2)12)11-7(13)4-5-8(11)14/h4-5,13-14H,3H2,1-2H3,(H,15,16)
InChIKeyONLVHUKEZHEVGH-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.33
Rot. Bonds4

About 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid

2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid (PubChem CID 54159553) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid
PubChem CID54159553
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid
SMILESCCC(SC(C)=O)(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C10H13NO5S/c1-3-10(9(15)16,17-6(2)12)11-7(13)4-5-8(11)14/h4-5,13-14H,3H2,1-2H3,(H,15,16)
InChIKeyONLVHUKEZHEVGH-UHFFFAOYSA-N
XLogP1.33
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
Fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate
CID 123471607
2,3-Bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 91488615
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)propanethioate
CID 53785056
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxybutanoic acid
CID 53877717

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid?
The IUPAC name of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid (CID 54159553) is 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid?
The canonical SMILES for 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid is CCC(SC(C)=O)(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid?
The InChIKey is ONLVHUKEZHEVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-10(9(15)16,17-6(2)12)11-7(13)4-5-8(11)14/h4-5,13-14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid?
2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid has a molecular weight of 259.28 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)butanoic acid is sourced from PubChem (CID 54159553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).