3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid

C13H21N3O3 — CID 81069018

IUPAC3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid
SMILESCCCOc1cncc(NCC(CC)CC(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-3-5-19-12-9-14-8-11(16-12)15-7-10(4-2)6-13(17)18/h8-10H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMDQTSMIDAATIE-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.18
Rot. Bonds9

About 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid

3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid (PubChem CID 81069018) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid
PubChem CID81069018
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid
SMILESCCCOc1cncc(NCC(CC)CC(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-3-5-19-12-9-14-8-11(16-12)15-7-10(4-2)6-13(17)18/h8-10H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMDQTSMIDAATIE-UHFFFAOYSA-N
XLogP2.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid (CID 81069018) is 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid is CCCOc1cncc(NCC(CC)CC(=O)O)n1.
What is the InChIKey of 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid?
The InChIKey is SMDQTSMIDAATIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-5-19-12-9-14-8-11(16-12)15-7-10(4-2)6-13(17)18/h8-10H,3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid?
3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-propoxypyrazin-2-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81069018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).