3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid

C12H14N4O4 — CID 117099552

IUPAC3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)nnn2CCC(=O)O
InChIInChI=1S/C12H14N4O4/c1-15(7-12(19)20)8-2-3-10-9(6-8)13-14-16(10)5-4-11(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyPXIMIMYALIMLFW-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.43
Rot. Bonds6

About 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid

3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid (PubChem CID 117099552) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
PubChem CID117099552
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)nnn2CCC(=O)O
InChIInChI=1S/C12H14N4O4/c1-15(7-12(19)20)8-2-3-10-9(6-8)13-14-16(10)5-4-11(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyPXIMIMYALIMLFW-UHFFFAOYSA-N
XLogP0.43
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid
CID 117099507
3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid
CID 117099489
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 117099846
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
2-[ethyl-(1-methylbenzotriazole-5-carbonyl)amino]acetic acid
CID 119205740
2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid
CID 83972249
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505
4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
CID 82147401
1-(2-hydroxyethyl)benzotriazol-5-ol
CID 83524240
3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid
CID 117099508
2-[[1-(3-hydroxypropyl)-2-oxoquinolin-6-yl]-methylamino]acetic acid
CID 117099724

Frequently Asked Questions

What is the IUPAC name of 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid (CID 117099552) is 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid is CN(CC(=O)O)c1ccc2c(c1)nnn2CCC(=O)O.
What is the InChIKey of 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid?
The InChIKey is PXIMIMYALIMLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-15(7-12(19)20)8-2-3-10-9(6-8)13-14-16(10)5-4-11(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid?
3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid has a molecular weight of 278.27 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid is sourced from PubChem (CID 117099552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).