(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid

C12H15N5O4 — CID 59909391

IUPAC(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C12H15N5O4/c1-3-9(12(19)20)17-5-4-13-10(11(17)18)14-6-8-7(2)15-21-16-8/h4-5,9H,3,6H2,1-2H3,(H,13,14)(H,19,20)/t9-/m0/s1
InChIKeyXDZWZLKPRRCPLA-VIFPVBQESA-N
MW293.28 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid

(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid (PubChem CID 59909391) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid
PubChem CID59909391
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C12H15N5O4/c1-3-9(12(19)20)17-5-4-13-10(11(17)18)14-6-8-7(2)15-21-16-8/h4-5,9H,3,6H2,1-2H3,(H,13,14)(H,19,20)/t9-/m0/s1
InChIKeyXDZWZLKPRRCPLA-VIFPVBQESA-N
XLogP0.58
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid (CID 59909391) is (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid is CC[C@@H](C(=O)O)n1ccnc(NCc2nonc2C)c1=O.
What is the InChIKey of (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid?
The InChIKey is XDZWZLKPRRCPLA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N5O4/c1-3-9(12(19)20)17-5-4-13-10(11(17)18)14-6-8-7(2)15-21-16-8/h4-5,9H,3,6H2,1-2H3,(H,13,14)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid?
(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoic acid is sourced from PubChem (CID 59909391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).