(E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid

C16H20FNO2S — CID 144527761

IUPAC(E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid
SMILESCC/C(C)=C(/N/C(=C(\C)C(=O)O)c1ccc(F)cc1)SC
InChIInChI=1S/C16H20FNO2S/c1-5-10(2)15(21-4)18-14(11(3)16(19)20)12-6-8-13(17)9-7-12/h6-9,18H,5H2,1-4H3,(H,19,20)/b14-11+,15-10-
InChIKeyROQQUQVUYXXTCI-ZSCLYWQPSA-N
MW309.41 g/mol
LogP4.24
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid

(E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid (PubChem CID 144527761) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid
PubChem CID144527761
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Name(E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid
SMILESCC/C(C)=C(/N/C(=C(\C)C(=O)O)c1ccc(F)cc1)SC
InChIInChI=1S/C16H20FNO2S/c1-5-10(2)15(21-4)18-14(11(3)16(19)20)12-6-8-13(17)9-7-12/h6-9,18H,5H2,1-4H3,(H,19,20)/b14-11+,15-10-
InChIKeyROQQUQVUYXXTCI-ZSCLYWQPSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
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 (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid (CID 144527761) is (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid is CC/C(C)=C(/N/C(=C(\C)C(=O)O)c1ccc(F)cc1)SC.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid?
The InChIKey is ROQQUQVUYXXTCI-ZSCLYWQPSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-5-10(2)15(21-4)18-14(11(3)16(19)20)12-6-8-13(17)9-7-12/h6-9,18H,5H2,1-4H3,(H,19,20)/b14-11+,15-10-.
What are the key properties of (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid?
(E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid has a molecular weight of 309.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-methyl-3-[[(Z)-2-methyl-1-methylsulfanylbut-1-enyl]amino]prop-2-enoic acid is sourced from PubChem (CID 144527761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).