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

C19H17F2NO3 — CID 166635586

IUPACmethyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H17F2NO3/c1-25-19(24)17(12-14-4-9-16(21)10-5-14)22-18(23)11-6-13-2-7-15(20)8-3-13/h2-11,17H,12H2,1H3,(H,22,23)/b11-6+/t17-/m0/s1
InChIKeyQAYNRSVXRSVFGO-CEUCYRDJSA-N
MW345.35 g/mol
LogP2.88
Rot. Bonds6

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

methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 166635586) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
PubChem CID166635586
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namemethyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H17F2NO3/c1-25-19(24)17(12-14-4-9-16(21)10-5-14)22-18(23)11-6-13-2-7-15(20)8-3-13/h2-11,17H,12H2,1H3,(H,22,23)/b11-6+/t17-/m0/s1
InChIKeyQAYNRSVXRSVFGO-CEUCYRDJSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate (CID 166635586) is methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is QAYNRSVXRSVFGO-CEUCYRDJSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-25-19(24)17(12-14-4-9-16(21)10-5-14)22-18(23)11-6-13-2-7-15(20)8-3-13/h2-11,17H,12H2,1H3,(H,22,23)/b11-6+/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate?
methyl (2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 345.35 g/mol, XLogP of 2.88, 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-fluorophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 166635586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).