methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

C20H17F4NO3 — CID 166632907

IUPACmethyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F4NO3/c1-28-19(27)17(12-14-4-9-16(21)10-5-14)25-18(26)11-6-13-2-7-15(8-3-13)20(22,23)24/h2-11,17H,12H2,1H3,(H,25,26)/b11-6+/t17-/m0/s1
InChIKeySRERQGKNOHACNO-CEUCYRDJSA-N
MW395.35 g/mol
LogP3.76
Rot. Bonds6

About methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate

methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 166632907) has the molecular formula C20H17F4NO3 and a molecular weight of 395.35 g/mol. Its IUPAC name is methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
PubChem CID166632907
Molecular FormulaC20H17F4NO3
Molecular Weight395.35 g/mol
Exact Mass395.11
IUPAC Namemethyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F4NO3/c1-28-19(27)17(12-14-4-9-16(21)10-5-14)25-18(26)11-6-13-2-7-15(8-3-13)20(22,23)24/h2-11,17H,12H2,1H3,(H,25,26)/b11-6+/t17-/m0/s1
InChIKeySRERQGKNOHACNO-CEUCYRDJSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-phenylalanine methyl ester
CID 569674
Methyl n-acetyl-d-phenylalaninate
CID 704003
DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
Acetyl-L-phenylalanine ethyl ester
CID 94229
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]hexanoate
CID 9842314
(S)-2-{(S)-2-[2-(3,5-Difluoro-phenyl)-acetylamino]-propionylamino}-3-phenyl-propionic acid tert-butyl ester
CID 22894895
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
Methyl N-acetyl-DL-phenylalaninate
CID 97805
Acetylphenylalanine methyl ester
CID 704002
L-Phenylalanine, N-benzoyl-, methyl ester
CID 684239

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate (CID 166632907) is methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
The InChIKey is SRERQGKNOHACNO-CEUCYRDJSA-N. The full InChI is InChI=1S/C20H17F4NO3/c1-28-19(27)17(12-14-4-9-16(21)10-5-14)25-18(26)11-6-13-2-7-15(8-3-13)20(22,23)24/h2-11,17H,12H2,1H3,(H,25,26)/b11-6+/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate?
methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 395.35 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 166632907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).