(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid

C9H12F5NO4S — CID 154700145

IUPAC(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(F)(F)[C@@H](OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H12F5NO4S/c1-4(16)15-5(8(17)18)2-20-9(13,14)6(7(11)12)19-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)/t5-,6-/m0/s1
InChIKeyZONTWFMTDBGILI-WDSKDSINSA-N
MW325.26 g/mol
LogP1.48
Rot. Bonds9

About (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid (PubChem CID 154700145) has the molecular formula C9H12F5NO4S and a molecular weight of 325.26 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid
PubChem CID154700145
Molecular FormulaC9H12F5NO4S
Molecular Weight325.26 g/mol
Exact Mass325.04
IUPAC Name(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(F)(F)[C@@H](OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H12F5NO4S/c1-4(16)15-5(8(17)18)2-20-9(13,14)6(7(11)12)19-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)/t5-,6-/m0/s1
InChIKeyZONTWFMTDBGILI-WDSKDSINSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid with MolForge

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Related Compounds

N-Acetyl-S-(3-hydroxypropyl)-DL-cysteine
CID 3371179
S-(3-oxopropyl)-N-acetylcysteine
CID 132277
S-(3-Hydroxypropyl)Cysteine N-Acetate
CID 119083
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]sulfanylpropanoic acid
CID 154699700
(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfinylpropanoic acid
CID 154699710
N-Acetyl-S-(2-hydroxyethyl)-L-cysteine
CID 108009
N-acetyl-S-(1,1,2,2-tetrafluoroethyl)-1-cysteine
CID 164093
L-Cysteine, N-acetyl-S-(2-oxopropyl)-
CID 6452019
N-Acetyl-S-(2-Hydroxypropyl)-L-Cysteine
CID 44146439
N-Acetyl-S-(2-carbamoyl-2-hydroxyethyl)cysteine
CID 53836228
N-Acetyl-5-(3-hydroxybutyl)-L-cysteine
CID 54149627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid (CID 154700145) is (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(F)(F)[C@@H](OCF)C(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid?
The InChIKey is ZONTWFMTDBGILI-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12F5NO4S/c1-4(16)15-5(8(17)18)2-20-9(13,14)6(7(11)12)19-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid has a molecular weight of 325.26 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2S)-1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 154700145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).