3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid

C13H15F2NO3 — CID 84589176

IUPAC3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid
SMILESCCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-2-12(17)16(6-5-13(18)19)8-9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyUWPZLHSRTPCHOU-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.18
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid

3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid (PubChem CID 84589176) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid
PubChem CID84589176
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid
SMILESCCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-2-12(17)16(6-5-13(18)19)8-9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyUWPZLHSRTPCHOU-UHFFFAOYSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid (CID 84589176) is 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid is CCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid?
The InChIKey is UWPZLHSRTPCHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-2-12(17)16(6-5-13(18)19)8-9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-propanoylamino]propanoic acid is sourced from PubChem (CID 84589176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).