(2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid

C10H14N6O4 — CID 64577373

IUPAC(2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C10H14N6O4/c11-7(17)3-6(9(18)19)13-10(20)15-1-2-16-5-12-14-8(16)4-15/h5-6H,1-4H2,(H2,11,17)(H,13,20)(H,18,19)/t6-/m0/s1
InChIKeyOASUOSPVDMEZLH-LURJTMIESA-N
MW282.26 g/mol
LogP-1.87
Rot. Bonds4

About (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid (PubChem CID 64577373) has the molecular formula C10H14N6O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid
PubChem CID64577373
Molecular FormulaC10H14N6O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name(2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C10H14N6O4/c11-7(17)3-6(9(18)19)13-10(20)15-1-2-16-5-12-14-8(16)4-15/h5-6H,1-4H2,(H2,11,17)(H,13,20)(H,18,19)/t6-/m0/s1
InChIKeyOASUOSPVDMEZLH-LURJTMIESA-N
XLogP-1.87
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid (CID 64577373) is (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)N1CCn2cnnc2C1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid?
The InChIKey is OASUOSPVDMEZLH-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N6O4/c11-7(17)3-6(9(18)19)13-10(20)15-1-2-16-5-12-14-8(16)4-15/h5-6H,1-4H2,(H2,11,17)(H,13,20)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid has a molecular weight of 282.26 g/mol, XLogP of -1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 64577373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).