5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid

C11H16N2O3S — CID 57027435

IUPAC5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid
SMILESNc1cc(C(=O)CCCC(=O)O)[nH]c1CCS
InChIInChI=1S/C11H16N2O3S/c12-7-6-9(13-8(7)4-5-17)10(14)2-1-3-11(15)16/h6,13,17H,1-5,12H2,(H,15,16)
InChIKeyGUERJRJJBDEBLU-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.51
Rot. Bonds7

About 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid

5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid (PubChem CID 57027435) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid
PubChem CID57027435
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid
SMILESNc1cc(C(=O)CCCC(=O)O)[nH]c1CCS
InChIInChI=1S/C11H16N2O3S/c12-7-6-9(13-8(7)4-5-17)10(14)2-1-3-11(15)16/h6,13,17H,1-5,12H2,(H,15,16)
InChIKeyGUERJRJJBDEBLU-UHFFFAOYSA-N
XLogP1.51
TPSA96.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid (CID 57027435) is 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid is Nc1cc(C(=O)CCCC(=O)O)[nH]c1CCS.
What is the InChIKey of 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid?
The InChIKey is GUERJRJJBDEBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-7-6-9(13-8(7)4-5-17)10(14)2-1-3-11(15)16/h6,13,17H,1-5,12H2,(H,15,16).
What are the key properties of 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid?
5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(2-sulfanylethyl)-1H-pyrrol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 57027435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).