2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid

C19H18F3NO5 — CID 120533135

IUPAC2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1cccc(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H18F3NO5/c1-27-16-8-3-2-5-12(16)9-14(18(25)26)11-23-17(24)13-6-4-7-15(10-13)28-19(20,21)22/h2-8,10,14H,9,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyVVUFZLSUNXZCEK-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.27
Rot. Bonds8

About 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid

2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid (PubChem CID 120533135) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
PubChem CID120533135
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1cccc(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H18F3NO5/c1-27-16-8-3-2-5-12(16)9-14(18(25)26)11-23-17(24)13-6-4-7-15(10-13)28-19(20,21)22/h2-8,10,14H,9,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyVVUFZLSUNXZCEK-UHFFFAOYSA-N
XLogP3.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
2-[(2-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120533076
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533136
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
[(1S)-1-(2-methoxyphenyl)-2-[(3-phenoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8781553
2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120533126

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid (CID 120533135) is 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid is COc1ccccc1CC(CNC(=O)c1cccc(OC(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The InChIKey is VVUFZLSUNXZCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-27-16-8-3-2-5-12(16)9-14(18(25)26)11-23-17(24)13-6-4-7-15(10-13)28-19(20,21)22/h2-8,10,14H,9,11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid?
2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid has a molecular weight of 397.35 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120533135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).