3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid

C13H21N3O3 — CID 55157550

IUPAC3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid
SMILESCC(C)Cn1ccnc(NC(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-8(2)7-16-6-5-14-11(12(16)17)15-10(9(3)4)13(18)19/h5-6,8-10H,7H2,1-4H3,(H,14,15)(H,18,19)
InChIKeyZXHDGPUYOZYKPH-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.42
Rot. Bonds6

About 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid

3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid (PubChem CID 55157550) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid
PubChem CID55157550
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid
SMILESCC(C)Cn1ccnc(NC(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-8(2)7-16-6-5-14-11(12(16)17)15-10(9(3)4)13(18)19/h5-6,8-10H,7H2,1-4H3,(H,14,15)(H,18,19)
InChIKeyZXHDGPUYOZYKPH-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid (CID 55157550) is 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid is CC(C)Cn1ccnc(NC(C(=O)O)C(C)C)c1=O.
What is the InChIKey of 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid?
The InChIKey is ZXHDGPUYOZYKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)7-16-6-5-14-11(12(16)17)15-10(9(3)4)13(18)19/h5-6,8-10H,7H2,1-4H3,(H,14,15)(H,18,19).
What are the key properties of 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid?
3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanoic acid is sourced from PubChem (CID 55157550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).