(2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate

C13H14N4O5S — CID 91538972

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate
SMILESO=C(CSc1ncccn1)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H14N4O5S/c18-9(8-23-13-15-5-1-6-16-13)14-7-4-12(21)22-17-10(19)2-3-11(17)20/h1-3,5-6,19-20H,4,7-8H2,(H,14,18)
InChIKeyGOUIKYHTJQDJIS-UHFFFAOYSA-N
MW338.35 g/mol
LogP-0.06
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate (PubChem CID 91538972) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate
PubChem CID91538972
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate
SMILESO=C(CSc1ncccn1)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H14N4O5S/c18-9(8-23-13-15-5-1-6-16-13)14-7-4-12(21)22-17-10(19)2-3-11(17)20/h1-3,5-6,19-20H,4,7-8H2,(H,14,18)
InChIKeyGOUIKYHTJQDJIS-UHFFFAOYSA-N
XLogP-0.06
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
N-[2-(dimethylamino)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 39082404
N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39082382
N-[2-(2-fluorophenyl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202409
N,N-dimethyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]acetamide
CID 9202418
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123204234
N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 21061194
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 122278018
(2,5-dihydroxypyrrol-1-yl) 3-(4-hydroxyphenoxy)propanoate
CID 91318802
N-(2-methoxyethylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2651102
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate (CID 91538972) is (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate is O=C(CSc1ncccn1)NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate?
The InChIKey is GOUIKYHTJQDJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c18-9(8-23-13-15-5-1-6-16-13)14-7-4-12(21)22-17-10(19)2-3-11(17)20/h1-3,5-6,19-20H,4,7-8H2,(H,14,18).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate has a molecular weight of 338.35 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[(2-pyrimidin-2-ylsulfanylacetyl)amino]propanoate is sourced from PubChem (CID 91538972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).