2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid

C16H20F2N2O3 — CID 122039378

IUPAC2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid
SMILESCC(=O)NCCN(C/C=C/c1ccc(F)cc1F)C(C)C(=O)O
InChIInChI=1S/C16H20F2N2O3/c1-11(16(22)23)20(9-7-19-12(2)21)8-3-4-13-5-6-14(17)10-15(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,19,21)(H,22,23)/b4-3+
InChIKeyPFTYNJRRYHPMNV-ONEGZZNKSA-N
MW326.34 g/mol
LogP1.89
Rot. Bonds8

About 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid

2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid (PubChem CID 122039378) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid
PubChem CID122039378
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid
SMILESCC(=O)NCCN(C/C=C/c1ccc(F)cc1F)C(C)C(=O)O
InChIInChI=1S/C16H20F2N2O3/c1-11(16(22)23)20(9-7-19-12(2)21)8-3-4-13-5-6-14(17)10-15(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,19,21)(H,22,23)/b4-3+
InChIKeyPFTYNJRRYHPMNV-ONEGZZNKSA-N
XLogP1.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid
CID 122036742
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 122120515
(E,2S)-2-amino-5-(2,4-difluorophenyl)pent-4-enoic acid
CID 135033268
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
CID 122039207
2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039148
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid
CID 122120506
2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
CID 122039411
2-[2-acetamidoethyl(3-naphthalen-2-yloxypropyl)amino]propanoic acid
CID 122120451

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid (CID 122039378) is 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid is CC(=O)NCCN(C/C=C/c1ccc(F)cc1F)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid?
The InChIKey is PFTYNJRRYHPMNV-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-11(16(22)23)20(9-7-19-12(2)21)8-3-4-13-5-6-14(17)10-15(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,19,21)(H,22,23)/b4-3+.
What are the key properties of 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid?
2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid has a molecular weight of 326.34 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid is sourced from PubChem (CID 122039378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).