3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid

C11H12F2N2O3 — CID 61189569

IUPAC3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N2O3/c1-15(3-2-10(16)17)11(18)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,18)(H,16,17)
InChIKeyTXYMJRUDNHBWIO-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.90
Rot. Bonds4

About 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid

3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 61189569) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID61189569
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N2O3/c1-15(3-2-10(16)17)11(18)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,18)(H,16,17)
InChIKeyTXYMJRUDNHBWIO-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107335402
3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid
CID 122080167
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
CID 83087788
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-(3,5-difluorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 86988105
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid (CID 61189569) is 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is TXYMJRUDNHBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-15(3-2-10(16)17)11(18)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid?
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 258.22 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 61189569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).