3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one

C11H18N2O3S — CID 91196762

IUPAC3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one
SMILESCCCn1c(O)cc(SCC(N)C(C)=O)c1O
InChIInChI=1S/C11H18N2O3S/c1-3-4-13-10(15)5-9(11(13)16)17-6-8(12)7(2)14/h5,8,15-16H,3-4,6,12H2,1-2H3
InChIKeyQWBLOUKKODLBAF-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.32
Rot. Bonds6

About 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one

3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one (PubChem CID 91196762) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one
PubChem CID91196762
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one
SMILESCCCn1c(O)cc(SCC(N)C(C)=O)c1O
InChIInChI=1S/C11H18N2O3S/c1-3-4-13-10(15)5-9(11(13)16)17-6-8(12)7(2)14/h5,8,15-16H,3-4,6,12H2,1-2H3
InChIKeyQWBLOUKKODLBAF-UHFFFAOYSA-N
XLogP1.32
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one?
The IUPAC name of 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one (CID 91196762) is 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one.
What is the SMILES notation for 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one?
The canonical SMILES for 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one is CCCn1c(O)cc(SCC(N)C(C)=O)c1O.
What is the InChIKey of 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one?
The InChIKey is QWBLOUKKODLBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-4-13-10(15)5-9(11(13)16)17-6-8(12)7(2)14/h5,8,15-16H,3-4,6,12H2,1-2H3.
What are the key properties of 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one?
3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one has a molecular weight of 258.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanylbutan-2-one is sourced from PubChem (CID 91196762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).