2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid

C12H18N4O3S — CID 63026560

IUPAC2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCn2ccnc2C1)C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-20-7-2-9(11(17)18)14-12(19)16-6-5-15-4-3-13-10(15)8-16/h3-4,9H,2,5-8H2,1H3,(H,14,19)(H,17,18)
InChIKeySPQKHEIFICGABN-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.61
Rot. Bonds5

About 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid

2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 63026560) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID63026560
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCn2ccnc2C1)C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-20-7-2-9(11(17)18)14-12(19)16-6-5-15-4-3-13-10(15)8-16/h3-4,9H,2,5-8H2,1H3,(H,14,19)(H,17,18)
InChIKeySPQKHEIFICGABN-UHFFFAOYSA-N
XLogP0.61
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-3-hydroxypropanoic acid
CID 63026894
(2S)-4-amino-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid
CID 63716634
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)propanoic acid
CID 55143467
(2S,3S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-3-methylpentanoic acid
CID 63026749
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104909764
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891217
(2R)-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891058
(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
CID 79096302
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid (CID 63026560) is 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CCn2ccnc2C1)C(=O)O.
What is the InChIKey of 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is SPQKHEIFICGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-20-7-2-9(11(17)18)14-12(19)16-6-5-15-4-3-13-10(15)8-16/h3-4,9H,2,5-8H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid?
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 298.37 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63026560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).