2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid

C13H16FNO3 — CID 63689460

IUPAC2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-3-8-15(9-16)13(2,12(17)18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyGDFGWAWGDJNTNF-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.99
Rot. Bonds6

About 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid

2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid (PubChem CID 63689460) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
PubChem CID63689460
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-3-8-15(9-16)13(2,12(17)18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyGDFGWAWGDJNTNF-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689107
2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 63689105
2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 63690009
2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 55232605
2-(diethylamino)-2-(4-fluorophenyl)propanoic acid
CID 43803570
2-[ethyl(methyl)amino]-2-(4-fluorophenyl)propanoic acid
CID 82238470
2-[ethyl(formyl)amino]-2-(4-ethylphenyl)propanoic acid
CID 55232403
2-[ethyl(formyl)amino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 63688316
2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid
CID 114994570
2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid
CID 63701384
2-(4-tert-butylphenyl)-2-[formyl(methyl)amino]propanoic acid
CID 55231810
(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
CID 151542424

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid (CID 63689460) is 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid is CCCN(C=O)C(C)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
The InChIKey is GDFGWAWGDJNTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-8-15(9-16)13(2,12(17)18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid?
2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid is sourced from PubChem (CID 63689460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).