(2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid

C8H8F5NO3S — CID 3036648

IUPAC(2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS/C(F)=C(\F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F5NO3S/c1-3(15)14-4(7(16)17)2-18-6(10)5(9)8(11,12)13/h4H,2H2,1H3,(H,14,15)(H,16,17)/b6-5-/t4-/m0/s1
InChIKeySEDWKLBVUNQJFT-SSMJNKEUSA-N
MW293.21 g/mol
LogP1.98
Rot. Bonds5

About (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid (PubChem CID 3036648) has the molecular formula C8H8F5NO3S and a molecular weight of 293.21 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid
PubChem CID3036648
Molecular FormulaC8H8F5NO3S
Molecular Weight293.21 g/mol
Exact Mass293.01
IUPAC Name(2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS/C(F)=C(\F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F5NO3S/c1-3(15)14-4(7(16)17)2-18-6(10)5(9)8(11,12)13/h4H,2H2,1H3,(H,14,15)(H,16,17)/b6-5-/t4-/m0/s1
InChIKeySEDWKLBVUNQJFT-SSMJNKEUSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid (CID 3036648) is (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CS/C(F)=C(\F)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid?
The InChIKey is SEDWKLBVUNQJFT-SSMJNKEUSA-N. The full InChI is InChI=1S/C8H8F5NO3S/c1-3(15)14-4(7(16)17)2-18-6(10)5(9)8(11,12)13/h4H,2H2,1H3,(H,14,15)(H,16,17)/b6-5-/t4-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid has a molecular weight of 293.21 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 3036648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).