2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid

C13H21N3O3 — CID 55154866

IUPAC2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-6-9(12(18)19)15(5)10-11(17)16(8-7-14-10)13(2,3)4/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyYHSYRVHGSGWSRW-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.30
Rot. Bonds4

About 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid

2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid (PubChem CID 55154866) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid
PubChem CID55154866
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-6-9(12(18)19)15(5)10-11(17)16(8-7-14-10)13(2,3)4/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyYHSYRVHGSGWSRW-UHFFFAOYSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid?
The IUPAC name of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid (CID 55154866) is 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)c1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid?
The InChIKey is YHSYRVHGSGWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-6-9(12(18)19)15(5)10-11(17)16(8-7-14-10)13(2,3)4/h7-9H,6H2,1-5H3,(H,18,19).
What are the key properties of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid?
2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-methylamino]butanoic acid is sourced from PubChem (CID 55154866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).