3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid

C19H26N4O4 — CID 119208566

IUPAC3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C19H26N4O4/c1-4-27-11-5-10-22(12-15(3)19(25)26)18(24)17-13-23(21-20-17)16-8-6-14(2)7-9-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,25,26)
InChIKeyVQKRCYRPNVTLQU-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.17
Rot. Bonds10

About 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 119208566) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
PubChem CID119208566
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C19H26N4O4/c1-4-27-11-5-10-22(12-15(3)19(25)26)18(24)17-13-23(21-20-17)16-8-6-14(2)7-9-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,25,26)
InChIKeyVQKRCYRPNVTLQU-UHFFFAOYSA-N
XLogP2.17
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl-(1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208314
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208402
3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
CID 119208614
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 120520336
3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208400

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid (CID 119208566) is 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cn(-c2ccc(C)cc2)nn1.
What is the InChIKey of 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is VQKRCYRPNVTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-4-27-11-5-10-22(12-15(3)19(25)26)18(24)17-13-23(21-20-17)16-8-6-14(2)7-9-16/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 374.44 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).