3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid

C14H17FN2O3 — CID 82326611

IUPAC3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3/c1-2-8-17(9-7-14(19)20)10-13(18)16-12-5-3-11(15)4-6-12/h2-6H,1,7-10H2,(H,16,18)(H,19,20)
InChIKeyRNZXKHLBFKTVSX-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.73
Rot. Bonds8

About 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid

3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid (PubChem CID 82326611) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
PubChem CID82326611
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3/c1-2-8-17(9-7-14(19)20)10-13(18)16-12-5-3-11(15)4-6-12/h2-6H,1,7-10H2,(H,16,18)(H,19,20)
InChIKeyRNZXKHLBFKTVSX-UHFFFAOYSA-N
XLogP1.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82326609
3-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326624
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-fluorophenyl)acetamide
CID 9299962
3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326650
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79277217
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275689
2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277557
2-[2-hydroxyethyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 111496595
2-[benzyl(prop-2-enyl)amino]-N-(4-ethylphenyl)acetamide
CID 55598658
N-(4-fluorophenyl)-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147567

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid (CID 82326611) is 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The InChIKey is RNZXKHLBFKTVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-2-8-17(9-7-14(19)20)10-13(18)16-12-5-3-11(15)4-6-12/h2-6H,1,7-10H2,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82326611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).