3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid

C14H16N4O3 — CID 107461035

IUPAC3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C14H16N4O3/c19-13(15-8-11-4-2-1-3-5-11)10-18-9-12(16-17-18)6-7-14(20)21/h1-5,9H,6-8,10H2,(H,15,19)(H,20,21)
InChIKeyJLGMXXICPPBVEA-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.61
Rot. Bonds7

About 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid

3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 107461035) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID107461035
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C14H16N4O3/c19-13(15-8-11-4-2-1-3-5-11)10-18-9-12(16-17-18)6-7-14(20)21/h1-5,9H,6-8,10H2,(H,15,19)(H,20,21)
InChIKeyJLGMXXICPPBVEA-UHFFFAOYSA-N
XLogP0.61
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 49783020
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992046
(S)-3-[2-(4-Guanidinomethyl[1,2,3]triazol-1-yl)acetylamino]-3-phenylpropionic Acid
CID 52943199
(S)-3-{2-[4-(3-Guanidinopropyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52948102
(S)-3-{2-[4-(2-Guanidinoethyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52950165
(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid
CID 118732792
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid
CID 166635202
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075834
(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 15060245
N-[(1-benzyltriazol-4-yl)methyl]-2-(diethylamino)acetamide
CID 51050637
(R)-3-{2-[4-(2-Guanidinoethyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52941929
(R)-3-{2-[4-(3-Guanidinopropyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52945622

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 107461035) is 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CC(=O)NCc2ccccc2)nn1.
What is the InChIKey of 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is JLGMXXICPPBVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(15-8-11-4-2-1-3-5-11)10-18-9-12(16-17-18)6-7-14(20)21/h1-5,9H,6-8,10H2,(H,15,19)(H,20,21).
What are the key properties of 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).