5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid

C21H30N4O4 — CID 166325865

IUPAC5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid
SMILESCCC(NC(=O)COc1ccc(-c2cn(CCCCC(=O)O)nn2)cc1)C(C)C
InChIInChI=1S/C21H30N4O4/c1-4-18(15(2)3)22-20(26)14-29-17-10-8-16(9-11-17)19-13-25(24-23-19)12-6-5-7-21(27)28/h8-11,13,15,18H,4-7,12,14H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyGWWMTLVWXRNPSC-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.13
Rot. Bonds12

About 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid

5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid (PubChem CID 166325865) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid
PubChem CID166325865
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid
SMILESCCC(NC(=O)COc1ccc(-c2cn(CCCCC(=O)O)nn2)cc1)C(C)C
InChIInChI=1S/C21H30N4O4/c1-4-18(15(2)3)22-20(26)14-29-17-10-8-16(9-11-17)19-13-25(24-23-19)12-6-5-7-21(27)28/h8-11,13,15,18H,4-7,12,14H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyGWWMTLVWXRNPSC-UHFFFAOYSA-N
XLogP3.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-hydroxy-3-methylpentan-2-yl)-2-[4-(2-methyltetrazol-5-yl)phenoxy]acetamide
CID 123132730
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid
CID 91639558
N-hydroxy-7-[4-(4-pyridin-4-ylphenyl)triazol-1-yl]heptanamide
CID 44585272
4-(4-butoxyphenyl)-1-ethyltriazole
CID 13399718
tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate
CID 102137466
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
2-[4-[(1R)-1-hydroxypropyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63365734
4-[4-(4-propylphenyl)triazol-1-yl]butanamide
CID 137472849
11-[4-[3-[(5-methoxycarbonyl-2-pyridinyl)oxy]phenyl]triazol-1-yl]undecanoic acid
CID 170636755
N-(1-bromo-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 114316131
2-[4-[(1R)-1-aminopropyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63367720

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid (CID 166325865) is 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid is CCC(NC(=O)COc1ccc(-c2cn(CCCCC(=O)O)nn2)cc1)C(C)C.
What is the InChIKey of 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid?
The InChIKey is GWWMTLVWXRNPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-18(15(2)3)22-20(26)14-29-17-10-8-16(9-11-17)19-13-25(24-23-19)12-6-5-7-21(27)28/h8-11,13,15,18H,4-7,12,14H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid?
5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 166325865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).