3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid

C21H21BrN4O4 — CID 166378176

IUPAC3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCCc1ccccc1-n1cc(C(=O)NC(CC(=O)O)c2ccc(OC)c(Br)c2)nn1
InChIInChI=1S/C21H21BrN4O4/c1-3-13-6-4-5-7-18(13)26-12-17(24-25-26)21(29)23-16(11-20(27)28)14-8-9-19(30-2)15(22)10-14/h4-10,12,16H,3,11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyFCVGWWVOESADQU-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.55
Rot. Bonds8

About 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid

3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid (PubChem CID 166378176) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid
PubChem CID166378176
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC Name3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCCc1ccccc1-n1cc(C(=O)NC(CC(=O)O)c2ccc(OC)c(Br)c2)nn1
InChIInChI=1S/C21H21BrN4O4/c1-3-13-6-4-5-7-18(13)26-12-17(24-25-26)21(29)23-16(11-20(27)28)14-8-9-19(30-2)15(22)10-14/h4-10,12,16H,3,11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyFCVGWWVOESADQU-UHFFFAOYSA-N
XLogP3.55
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid
CID 75445708
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 1271460
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 45432925
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylphenyl)triazole-4-carboxamide
CID 95183306
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120684284
(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid
CID 1271461
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
(3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97209274
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid (CID 166378176) is 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid is CCc1ccccc1-n1cc(C(=O)NC(CC(=O)O)c2ccc(OC)c(Br)c2)nn1.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is FCVGWWVOESADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-3-13-6-4-5-7-18(13)26-12-17(24-25-26)21(29)23-16(11-20(27)28)14-8-9-19(30-2)15(22)10-14/h4-10,12,16H,3,11H2,1-2H3,(H,23,29)(H,27,28).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid?
3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 473.33 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-3-[[1-(2-ethylphenyl)triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 166378176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).