1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid

C11H15N5O5 — CID 79311905

IUPAC1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H15N5O5/c12-7(1-2-9(17)18)10(19)15-3-6(4-15)16-5-8(11(20)21)13-14-16/h5-7H,1-4,12H2,(H,17,18)(H,20,21)
InChIKeyZPZCLAMIPJWBNP-UHFFFAOYSA-N
MW297.27 g/mol
LogP-1.45
Rot. Bonds6

About 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311905) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311905
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H15N5O5/c12-7(1-2-9(17)18)10(19)15-3-6(4-15)16-5-8(11(20)21)13-14-16/h5-7H,1-4,12H2,(H,17,18)(H,20,21)
InChIKeyZPZCLAMIPJWBNP-UHFFFAOYSA-N
XLogP-1.45
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311905) is 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid is NC(CCC(=O)O)C(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ZPZCLAMIPJWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5/c12-7(1-2-9(17)18)10(19)15-3-6(4-15)16-5-8(11(20)21)13-14-16/h5-7H,1-4,12H2,(H,17,18)(H,20,21).
What are the key properties of 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of -1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-4-carboxybutanoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).