3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid

C20H20F2N2O4 — CID 120520204

IUPAC3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCN(C)C(=O)c1cccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H20F2N2O4/c1-23(2)19(27)14-4-3-5-15(11-14)20(28)24(9-8-18(25)26)12-13-6-7-16(21)17(22)10-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyHZZHJKZHKSALMO-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.78
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 120520204) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
PubChem CID120520204
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCN(C)C(=O)c1cccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H20F2N2O4/c1-23(2)19(27)14-4-3-5-15(11-14)20(28)24(9-8-18(25)26)12-13-6-7-16(21)17(22)10-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyHZZHJKZHKSALMO-UHFFFAOYSA-N
XLogP2.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119207894
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119208028
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965
3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid (CID 120520204) is 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid is CN(C)C(=O)c1cccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid?
The InChIKey is HZZHJKZHKSALMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-23(2)19(27)14-4-3-5-15(11-14)20(28)24(9-8-18(25)26)12-13-6-7-16(21)17(22)10-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 390.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120520204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).