2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C19H19F2NO4 — CID 119242795

IUPAC2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2cccc(OC(F)F)c2)C(=O)O)c1
InChIInChI=1S/C19H19F2NO4/c1-12-4-2-5-13(8-12)9-15(18(24)25)11-22-17(23)14-6-3-7-16(10-14)26-19(20)21/h2-8,10,15,19H,9,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLJJQJTOMNXUHNI-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.27
Rot. Bonds8

About 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119242795) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119242795
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Name2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2cccc(OC(F)F)c2)C(=O)O)c1
InChIInChI=1S/C19H19F2NO4/c1-12-4-2-5-13(8-12)9-15(18(24)25)11-22-17(23)14-6-3-7-16(10-14)26-19(20)21/h2-8,10,15,19H,9,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLJJQJTOMNXUHNI-UHFFFAOYSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-methylbenzamide
CID 111424679
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243335
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119242795) is 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)c2cccc(OC(F)F)c2)C(=O)O)c1.
What is the InChIKey of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is LJJQJTOMNXUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-12-4-2-5-13(8-12)9-15(18(24)25)11-22-17(23)14-6-3-7-16(10-14)26-19(20)21/h2-8,10,15,19H,9,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 363.36 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119242795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).