5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid

C10H13N3O4 — CID 122051553

IUPAC5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid
SMILESCCCN(CC(=O)O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C10H13N3O4/c1-2-3-13(6-9(14)15)8-5-11-7(4-12-8)10(16)17/h4-5H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyWPDBKDQHVDFSSB-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.48
Rot. Bonds6

About 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid

5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid (PubChem CID 122051553) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid
PubChem CID122051553
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid
SMILESCCCN(CC(=O)O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C10H13N3O4/c1-2-3-13(6-9(14)15)8-5-11-7(4-12-8)10(16)17/h4-5H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyWPDBKDQHVDFSSB-UHFFFAOYSA-N
XLogP0.48
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid (CID 122051553) is 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid is CCCN(CC(=O)O)c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is WPDBKDQHVDFSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-2-3-13(6-9(14)15)8-5-11-7(4-12-8)10(16)17/h4-5H,2-3,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid?
5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122051553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).