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

C9H11F4NO4S — CID 154699700

IUPAC(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS/C(F)=C(/OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H11F4NO4S/c1-4(15)14-5(9(16)17)2-19-8(13)6(7(11)12)18-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-/m0/s1
InChIKeyJAZJDNUIJLZFSZ-GZNKVARCSA-N
MW305.25 g/mol
LogP1.66
Rot. Bonds8

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

(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid (PubChem CID 154699700) has the molecular formula C9H11F4NO4S and a molecular weight of 305.25 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid
PubChem CID154699700
Molecular FormulaC9H11F4NO4S
Molecular Weight305.25 g/mol
Exact Mass305.03
IUPAC Name(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS/C(F)=C(/OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H11F4NO4S/c1-4(15)14-5(9(16)17)2-19-8(13)6(7(11)12)18-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-/m0/s1
InChIKeyJAZJDNUIJLZFSZ-GZNKVARCSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.66
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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Related Compounds

2-Acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid
CID 154699596
(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid
CID 154699710
(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid
CID 154700145
N-acetyl-S-(1,1,2,2-tetrafluoroethyl)-1-cysteine
CID 164093
S-[2-(fluoromethoxy)-1,3,3,3-tetrafluoro-1-propenyl]-N-acetyl-l-cysteine
CID 53863411
N-acetyl-S-(1,2-dichloro-3,3,3-trifluoro-1-propenyl)-l-cysteine
CID 54496885
(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid
CID 91012731
(2R)-2-acetamido-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpropanoic acid
CID 91471454
N,N'-bis(trifluoroacetyl)-l-lanthionine dimethyl ester
CID 102118442
Penta-fluoropropionyl-l-lanthionine-methyl ester
CID 129724017
N-acetyl-S-carbethoxy-cysteine
CID 54221774
N-Acetyl-S-(1,2,3,3,3-pentafluoro-1-propenyl)-L-cysteine
CID 3036648

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid (CID 154699700) is (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CS/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]sulfanylpropanoic acid?
The InChIKey is JAZJDNUIJLZFSZ-GZNKVARCSA-N. The full InChI is InChI=1S/C9H11F4NO4S/c1-4(15)14-5(9(16)17)2-19-8(13)6(7(11)12)18-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid has a molecular weight of 305.25 g/mol, XLogP of 1.66, 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]sulfanylpropanoic acid is sourced from PubChem (CID 154699700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).