3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid

C24H23N7O5 — CID 166325560

IUPAC3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccccc2-n2cc(-c3cnc(N)nc3)nn2)c(OC)c1
InChIInChI=1S/C24H23N7O5/c1-35-15-7-8-16(21(9-15)36-2)18(10-22(32)33)28-23(34)17-5-3-4-6-20(17)31-13-19(29-30-31)14-11-26-24(25)27-12-14/h3-9,11-13,18H,10H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27)
InChIKeyWULUZPVWZMBXQA-UHFFFAOYSA-N
MW489.49 g/mol
LogP2.27
Rot. Bonds9

About 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid

3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid (PubChem CID 166325560) has the molecular formula C24H23N7O5 and a molecular weight of 489.49 g/mol. Its IUPAC name is 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
PubChem CID166325560
Molecular FormulaC24H23N7O5
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Name3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccccc2-n2cc(-c3cnc(N)nc3)nn2)c(OC)c1
InChIInChI=1S/C24H23N7O5/c1-35-15-7-8-16(21(9-15)36-2)18(10-22(32)33)28-23(34)17-5-3-4-6-20(17)31-13-19(29-30-31)14-11-26-24(25)27-12-14/h3-9,11-13,18H,10H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27)
InChIKeyWULUZPVWZMBXQA-UHFFFAOYSA-N
XLogP2.27
TPSA167.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120532023
3-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 90093049
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
CID 120606640
methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
CID 75396955
3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350859
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-ethoxypyridine-3-carboxamide
CID 134053639
(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 97337517
3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 166378176
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate
CID 97253135

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid (CID 166325560) is 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccccc2-n2cc(-c3cnc(N)nc3)nn2)c(OC)c1.
What is the InChIKey of 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is WULUZPVWZMBXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O5/c1-35-15-7-8-16(21(9-15)36-2)18(10-22(32)33)28-23(34)17-5-3-4-6-20(17)31-13-19(29-30-31)14-11-26-24(25)27-12-14/h3-9,11-13,18H,10H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27).
What are the key properties of 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 489.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]benzoyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 166325560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).