2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid

C15H19N3O11S3 — CID 54128325

IUPAC2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid
SMILESCC(=O)SCC(=O)NC(CN(C(=O)CSC(C)=O)n1c(O)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C15H19N3O11S3/c1-7(19)30-5-11(21)16-9(15(25)26)4-17(13(23)6-31-8(2)20)18-12(22)3-10(14(18)24)32(27,28)29/h3,9,22,24H,4-6H2,1-2H3,(H,16,21)(H,25,26)(H,27,28,29)
InChIKeyNSNOSBMHXCINQV-UHFFFAOYSA-N
MW513.53 g/mol
LogP-1.26
Rot. Bonds10

About 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid

2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid (PubChem CID 54128325) has the molecular formula C15H19N3O11S3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid
PubChem CID54128325
Molecular FormulaC15H19N3O11S3
Molecular Weight513.53 g/mol
Exact Mass513.02
IUPAC Name2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid
SMILESCC(=O)SCC(=O)NC(CN(C(=O)CSC(C)=O)n1c(O)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C15H19N3O11S3/c1-7(19)30-5-11(21)16-9(15(25)26)4-17(13(23)6-31-8(2)20)18-12(22)3-10(14(18)24)32(27,28)29/h3,9,22,24H,4-6H2,1-2H3,(H,16,21)(H,25,26)(H,27,28,29)
InChIKeyNSNOSBMHXCINQV-UHFFFAOYSA-N
XLogP-1.26
TPSA220.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid with MolForge

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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-[[2-[[2-[[2-[(2-Acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 57094660
1-[2,3-Bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57297864
2-[3-(1-Ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanoylamino]propanoic acid
CID 123990792

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid?
The IUPAC name of 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid (CID 54128325) is 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid?
The canonical SMILES for 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid is CC(=O)SCC(=O)NC(CN(C(=O)CSC(C)=O)n1c(O)cc(S(=O)(=O)O)c1O)C(=O)O.
What is the InChIKey of 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid?
The InChIKey is NSNOSBMHXCINQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O11S3/c1-7(19)30-5-11(21)16-9(15(25)26)4-17(13(23)6-31-8(2)20)18-12(22)3-10(14(18)24)32(27,28)29/h3,9,22,24H,4-6H2,1-2H3,(H,16,21)(H,25,26)(H,27,28,29).
What are the key properties of 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid?
2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid has a molecular weight of 513.53 g/mol, XLogP of -1.26, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetylsulfanylacetyl)amino]-3-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]propanoic acid is sourced from PubChem (CID 54128325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).