3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid

C14H16N4O3 — CID 115348094

IUPAC3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)Cn1ccnn1
InChIInChI=1S/C14H16N4O3/c1-11-4-2-3-5-12(11)18(8-6-14(20)21)13(19)10-17-9-7-15-16-17/h2-5,7,9H,6,8,10H2,1H3,(H,20,21)
InChIKeyNMVGBEUUPCLHBJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.09
Rot. Bonds6

About 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid

3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid (PubChem CID 115348094) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid
PubChem CID115348094
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)Cn1ccnn1
InChIInChI=1S/C14H16N4O3/c1-11-4-2-3-5-12(11)18(8-6-14(20)21)13(19)10-17-9-7-15-16-17/h2-5,7,9H,6,8,10H2,1H3,(H,20,21)
InChIKeyNMVGBEUUPCLHBJ-UHFFFAOYSA-N
XLogP1.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 81456321
3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60831636
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60832820
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
2-(4-hydroxy-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
CID 115348095
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid?
The IUPAC name of 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid (CID 115348094) is 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid.
What is the SMILES notation for 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid?
The canonical SMILES for 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)C(=O)Cn1ccnn1.
What is the InChIKey of 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid?
The InChIKey is NMVGBEUUPCLHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-4-2-3-5-12(11)18(8-6-14(20)21)13(19)10-17-9-7-15-16-17/h2-5,7,9H,6,8,10H2,1H3,(H,20,21).
What are the key properties of 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid?
3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid is sourced from PubChem (CID 115348094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).