2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid

C13H19N3O5 — CID 79926747

IUPAC2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid
SMILESCC(=O)NC(CN1CC(=O)N2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-8(17)14-9(13(20)21)6-15-7-11(18)16-5-3-2-4-10(16)12(15)19/h9-10H,2-7H2,1H3,(H,14,17)(H,20,21)
InChIKeyBUVASFNRWYOEQB-UHFFFAOYSA-N
MW297.31 g/mol
LogP-1.20
Rot. Bonds4

About 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid

2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid (PubChem CID 79926747) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid
PubChem CID79926747
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid
SMILESCC(=O)NC(CN1CC(=O)N2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-8(17)14-9(13(20)21)6-15-7-11(18)16-5-3-2-4-10(16)12(15)19/h9-10H,2-7H2,1H3,(H,14,17)(H,20,21)
InChIKeyBUVASFNRWYOEQB-UHFFFAOYSA-N
XLogP-1.20
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-oxobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941128
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid
CID 79941307
2-(2-amino-2-cyclopentylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 104747943
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697
2-acetamido-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 64582491
2-(3-amino-2-ethoxypropyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941152
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanehydrazide
CID 79937971
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-(2-amino-2-cyclopropylethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79941088

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid (CID 79926747) is 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid is CC(=O)NC(CN1CC(=O)N2CCCCC2C1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid?
The InChIKey is BUVASFNRWYOEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(17)14-9(13(20)21)6-15-7-11(18)16-5-3-2-4-10(16)12(15)19/h9-10H,2-7H2,1H3,(H,14,17)(H,20,21).
What are the key properties of 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid?
2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid is sourced from PubChem (CID 79926747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).