[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

C21H22FNO4 — CID 9001192

IUPAC[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)NCCc2ccccc2)cc1F
InChIInChI=1S/C21H22FNO4/c1-15(21(25)23-13-12-16-6-4-3-5-7-16)27-20(24)11-9-17-8-10-19(26-2)18(22)14-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b11-9+/t15-/m0/s1
InChIKeyWUHGRFBKLJMPQT-GDXASINISA-N
MW371.41 g/mol
LogP3.14
Rot. Bonds8

About [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 9001192) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID9001192
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)NCCc2ccccc2)cc1F
InChIInChI=1S/C21H22FNO4/c1-15(21(25)23-13-12-16-6-4-3-5-7-16)27-20(24)11-9-17-8-10-19(26-2)18(22)14-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b11-9+/t15-/m0/s1
InChIKeyWUHGRFBKLJMPQT-GDXASINISA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001534
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001539
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001264
[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790723
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953234
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794034
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726481
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001435

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (CID 9001192) is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)NCCc2ccccc2)cc1F.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is WUHGRFBKLJMPQT-GDXASINISA-N. The full InChI is InChI=1S/C21H22FNO4/c1-15(21(25)23-13-12-16-6-4-3-5-7-16)27-20(24)11-9-17-8-10-19(26-2)18(22)14-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b11-9+/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 371.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9001192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).