3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid

C13H12Cl3NO3 — CID 23247360

IUPAC3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)N/C=C\C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl3NO3/c14-13(15,16)11(18)6-7-17-10(12(19)20)8-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20)/b7-6-
InChIKeyISQMWAMUIXWPAR-SREVYHEPSA-N
MW336.60 g/mol
LogP2.72
Rot. Bonds6

About 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid

3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid (PubChem CID 23247360) has the molecular formula C13H12Cl3NO3 and a molecular weight of 336.60 g/mol. Its IUPAC name is 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid
PubChem CID23247360
Molecular FormulaC13H12Cl3NO3
Molecular Weight336.60 g/mol
Exact Mass334.99
IUPAC Name3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)N/C=C\C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl3NO3/c14-13(15,16)11(18)6-7-17-10(12(19)20)8-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20)/b7-6-
InChIKeyISQMWAMUIXWPAR-SREVYHEPSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoate
CID 101210331
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
N,3-diphenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134355
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134525
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
2-formamido-3-phenylpropanoic acid;pyrazine
CID 174670017
N-naphthalen-1-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509850
[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
CID 20638357

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid (CID 23247360) is 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid is O=C(O)C(Cc1ccccc1)N/C=C\C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid?
The InChIKey is ISQMWAMUIXWPAR-SREVYHEPSA-N. The full InChI is InChI=1S/C13H12Cl3NO3/c14-13(15,16)11(18)6-7-17-10(12(19)20)8-9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20)/b7-6-.
What are the key properties of 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid?
3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid has a molecular weight of 336.60 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid is sourced from PubChem (CID 23247360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).