(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid

C9H11F4NO5S — CID 154699710

IUPAC(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)/C(F)=C(/OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H11F4NO5S/c1-4(15)14-5(9(16)17)2-20(18)8(13)6(7(11)12)19-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-,20?/m0/s1
InChIKeyJMSBQPHJPYIRCM-VBWAOCSMSA-N
MW321.25 g/mol
LogP0.67
Rot. Bonds8

About (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid

(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid (PubChem CID 154699710) has the molecular formula C9H11F4NO5S and a molecular weight of 321.25 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid
PubChem CID154699710
Molecular FormulaC9H11F4NO5S
Molecular Weight321.25 g/mol
Exact Mass321.03
IUPAC Name(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)/C(F)=C(/OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H11F4NO5S/c1-4(15)14-5(9(16)17)2-20(18)8(13)6(7(11)12)19-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-,20?/m0/s1
InChIKeyJMSBQPHJPYIRCM-VBWAOCSMSA-N
XLogP0.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid (CID 154699710) is (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid is CC(=O)N[C@@H](CS(=O)/C(F)=C(/OCF)C(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid?
The InChIKey is JMSBQPHJPYIRCM-VBWAOCSMSA-N. The full InChI is InChI=1S/C9H11F4NO5S/c1-4(15)14-5(9(16)17)2-20(18)8(13)6(7(11)12)19-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-,20?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid?
(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid has a molecular weight of 321.25 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid is sourced from PubChem (CID 154699710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).