4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid

C14H17F2NO3 — CID 60826122

IUPAC4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO3/c1-9(2)17(7-3-4-13(18)19)14(20)10-5-6-11(15)12(16)8-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyMJKLBJGFWWBMFX-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.68
Rot. Bonds6

About 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid

4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid (PubChem CID 60826122) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
PubChem CID60826122
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO3/c1-9(2)17(7-3-4-13(18)19)14(20)10-5-6-11(15)12(16)8-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyMJKLBJGFWWBMFX-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic 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-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985
4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825852
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
4-[(2-oxo-1H-pyridine-4-carbonyl)-propan-2-ylamino]butanoic acid
CID 114039642
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60827417
4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60830756
4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
4-amino-3-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 62678688
4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60826579
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid (CID 60826122) is 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid?
The InChIKey is MJKLBJGFWWBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-9(2)17(7-3-4-13(18)19)14(20)10-5-6-11(15)12(16)8-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid?
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60826122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).