3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid

C21H21FN4O5 — CID 75445708

IUPAC3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cn(Cc3cccc(F)c3)nn2)cc1OC
InChIInChI=1S/C21H21FN4O5/c1-30-18-7-6-14(9-19(18)31-2)16(10-20(27)28)23-21(29)17-12-26(25-24-17)11-13-4-3-5-15(22)8-13/h3-9,12,16H,10-11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyHZMXAKWIMJYDJB-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.43
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid (PubChem CID 75445708) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid
PubChem CID75445708
Molecular FormulaC21H21FN4O5
Molecular Weight428.42 g/mol
Exact Mass428.15
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cn(Cc3cccc(F)c3)nn2)cc1OC
InChIInChI=1S/C21H21FN4O5/c1-30-18-7-6-14(9-19(18)31-2)16(10-20(27)28)23-21(29)17-12-26(25-24-17)11-13-4-3-5-15(22)8-13/h3-9,12,16H,10-11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyHZMXAKWIMJYDJB-UHFFFAOYSA-N
XLogP2.43
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
CID 120615410
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 45432925
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 119169751
3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 166378176
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701
(3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97209274
3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
CID 119164516

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid (CID 75445708) is 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cn(Cc3cccc(F)c3)nn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is HZMXAKWIMJYDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-30-18-7-6-14(9-19(18)31-2)16(10-20(27)28)23-21(29)17-12-26(25-24-17)11-13-4-3-5-15(22)8-13/h3-9,12,16H,10-11H2,1-2H3,(H,23,29)(H,27,28).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 428.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 75445708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).