3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid

C11H19N3O5S — CID 82856843

IUPAC3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C11H19N3O5S/c1-12(5-4-11(16)17)20(18,19)13-6-7-14-9(8-13)2-3-10(14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyJWXPUHOLTANOOR-UHFFFAOYSA-N
MW305.36 g/mol
LogP-1.06
Rot. Bonds5

About 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid

3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid (PubChem CID 82856843) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid
PubChem CID82856843
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C11H19N3O5S/c1-12(5-4-11(16)17)20(18,19)13-6-7-14-9(8-13)2-3-10(14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyJWXPUHOLTANOOR-UHFFFAOYSA-N
XLogP-1.06
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]acetic acid
CID 82856715
3-[methyl-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid
CID 82863887
3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid
CID 114081825
2-propylsulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863703
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
CID 106835695
N-(3-aminopropyl)-N-methyl-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 82855691
2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107652299
3-[(2-cyanomorpholin-4-yl)sulfonyl-methylamino]propanoic acid
CID 79675053
3-[[4-(1H-indol-2-yl)piperidin-1-yl]sulfonyl-methylamino]propanoic acid
CID 166239289
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
2-(4-aminobutanoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863221
2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 82863781

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid (CID 82856843) is 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid?
The InChIKey is JWXPUHOLTANOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-12(5-4-11(16)17)20(18,19)13-6-7-14-9(8-13)2-3-10(14)15/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid?
3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid has a molecular weight of 305.36 g/mol, XLogP of -1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 82856843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).