3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid

C13H16F2N2O3 — CID 62227208

IUPAC3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-2-17(6-5-12(18)19)13(20)16-8-9-3-4-10(14)7-11(9)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyHAHCGCXRETVLGP-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.97
Rot. Bonds6

About 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid

3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid (PubChem CID 62227208) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
PubChem CID62227208
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-2-17(6-5-12(18)19)13(20)16-8-9-3-4-10(14)7-11(9)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyHAHCGCXRETVLGP-UHFFFAOYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]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

3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
3-[ethyl-[(2-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 64694336
3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62533788
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
CID 61007298
3-[ethyl(pyridin-4-ylmethylcarbamoyl)amino]propanoic acid
CID 61194015
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
CID 106005415
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62814269

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid (CID 62227208) is 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
The InChIKey is HAHCGCXRETVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-2-17(6-5-12(18)19)13(20)16-8-9-3-4-10(14)7-11(9)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid?
3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 62227208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).