2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid

C11H12N4O3 — CID 62626737

IUPAC2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H12N4O3/c1-6(11(17)18)15(2)10(16)7-3-4-8-9(5-7)13-14-12-8/h3-6H,1-2H3,(H,17,18)(H,12,13,14)
InChIKeyDCRIYOYMFOXFFY-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.50
Rot. Bonds3

About 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid

2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid (PubChem CID 62626737) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid
PubChem CID62626737
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H12N4O3/c1-6(11(17)18)15(2)10(16)7-3-4-8-9(5-7)13-14-12-8/h3-6H,1-2H3,(H,17,18)(H,12,13,14)
InChIKeyDCRIYOYMFOXFFY-UHFFFAOYSA-N
XLogP0.50
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid (CID 62626737) is 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid?
The InChIKey is DCRIYOYMFOXFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-6(11(17)18)15(2)10(16)7-3-4-8-9(5-7)13-14-12-8/h3-6H,1-2H3,(H,17,18)(H,12,13,14).
What are the key properties of 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid?
2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2H-benzotriazole-5-carbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 62626737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).