3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid

C14H17F2NO3 — CID 120525006

IUPAC3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
SMILESCC(CC(=O)N(C)CCC(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-9(11-4-3-10(15)8-12(11)16)7-13(18)17(2)6-5-14(19)20/h3-4,8-9H,5-7H2,1-2H3,(H,19,20)
InChIKeyJHJCUACXPBDFME-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.39
Rot. Bonds6

About 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid

3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid (PubChem CID 120525006) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
PubChem CID120525006
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
SMILESCC(CC(=O)N(C)CCC(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-9(11-4-3-10(15)8-12(11)16)7-13(18)17(2)6-5-14(19)20/h3-4,8-9H,5-7H2,1-2H3,(H,19,20)
InChIKeyJHJCUACXPBDFME-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]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

Related Compounds

4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid
CID 120523745
2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
1-[2-[3-(2,4-difluorophenyl)butanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525502
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
CID 119362413
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
4-[3-(2,4-difluorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71911174
3-amino-N-[2-(2,4-difluorophenyl)propyl]butanamide;hydrochloride
CID 119780239
(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
CID 120517404
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362286
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid (CID 120525006) is 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid is CC(CC(=O)N(C)CCC(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid?
The InChIKey is JHJCUACXPBDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-9(11-4-3-10(15)8-12(11)16)7-13(18)17(2)6-5-14(19)20/h3-4,8-9H,5-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid?
3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 120525006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).