2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid

C17H20N4O3 — CID 154782308

IUPAC2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NC(=O)Cc2nc(C3CC3)nn2C)c1
InChIInChI=1S/C17H20N4O3/c1-10(17(23)24)12-4-3-5-13(8-12)18-15(22)9-14-19-16(11-6-7-11)20-21(14)2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyGDTKZXKXFDATPH-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.06
Rot. Bonds6

About 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid

2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 154782308) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID154782308
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NC(=O)Cc2nc(C3CC3)nn2C)c1
InChIInChI=1S/C17H20N4O3/c1-10(17(23)24)12-4-3-5-13(8-12)18-15(22)9-14-19-16(11-6-7-11)20-21(14)2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyGDTKZXKXFDATPH-UHFFFAOYSA-N
XLogP2.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]acetamide
CID 167752647
4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid
CID 138032529
2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
CID 122109426
butan-2-yl 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetate
CID 167752619
2-(3-ethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120643521
2-(3-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120643744
(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methanamine
CID 62720360
3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 62230571
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
N-(3-chlorophenyl)-2-[7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetamide
CID 53179442
2-[3-(2-bromoethylamino)phenyl]propanoic acid
CID 67389671
(2R)-2-[3-(pyridin-2-ylamino)phenyl]propanoic acid
CID 92845475

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid (CID 154782308) is 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid is CC(C(=O)O)c1cccc(NC(=O)Cc2nc(C3CC3)nn2C)c1.
What is the InChIKey of 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is GDTKZXKXFDATPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10(17(23)24)12-4-3-5-13(8-12)18-15(22)9-14-19-16(11-6-7-11)20-21(14)2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid?
2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 154782308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).