1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C15H19N3O11S3 — CID 57297864

IUPAC1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCC(=O)SCC(=O)NCC(NC(=O)CSC(C)=O)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H19N3O11S3/c1-7(19)30-5-11(21)16-4-9(17-12(22)6-31-8(2)20)15(25)29-18-13(23)3-10(14(18)24)32(26,27)28/h3,9,23-24H,4-6H2,1-2H3,(H,16,21)(H,17,22)(H,26,27,28)
InChIKeyVGZNHBTXUWZFNU-UHFFFAOYSA-N
MW513.53 g/mol
LogP-1.74
Rot. Bonds10

About 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 57297864) has the molecular formula C15H19N3O11S3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID57297864
Molecular FormulaC15H19N3O11S3
Molecular Weight513.53 g/mol
Exact Mass513.02
IUPAC Name1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCC(=O)SCC(=O)NCC(NC(=O)CSC(C)=O)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H19N3O11S3/c1-7(19)30-5-11(21)16-4-9(17-12(22)6-31-8(2)20)15(25)29-18-13(23)3-10(14(18)24)32(26,27)28/h3,9,23-24H,4-6H2,1-2H3,(H,16,21)(H,17,22)(H,26,27,28)
InChIKeyVGZNHBTXUWZFNU-UHFFFAOYSA-N
XLogP-1.74
TPSA218.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
CID 123316549
2,5-Dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123516183
2,5-Dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
CID 123693710
2,5-Dihydroxy-1-[3-[(2,2,2-trifluoroacetyl)amino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123779287
2-[(2-Acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid
CID 54128325
2-[[2-[[2-[[2-[(2-Acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 57094660
1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123179918
2-[2,6-Bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
CID 123266951
1-[3-[[2-(2,6-Dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123569595
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 123780734
2-[3-(1-Ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid
CID 123990792

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 57297864) is 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is CC(=O)SCC(=O)NCC(NC(=O)CSC(C)=O)C(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is VGZNHBTXUWZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O11S3/c1-7(19)30-5-11(21)16-4-9(17-12(22)6-31-8(2)20)15(25)29-18-13(23)3-10(14(18)24)32(26,27)28/h3,9,23-24H,4-6H2,1-2H3,(H,16,21)(H,17,22)(H,26,27,28).
What are the key properties of 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 513.53 g/mol, XLogP of -1.74, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 57297864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).