(2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid

C12H14FNO2S — CID 69401552

IUPAC(2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid
SMILESC=CCN[C@@H](CSc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO2S/c1-2-7-14-10(12(15)16)8-17-11-6-4-3-5-9(11)13/h2-6,10,14H,1,7-8H2,(H,15,16)/t10-/m0/s1
InChIKeyYCXKVIQWAZUVLF-JTQLQIEISA-N
MW255.31 g/mol
LogP2.15
Rot. Bonds7

About (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid

(2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid (PubChem CID 69401552) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid
PubChem CID69401552
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name(2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid
SMILESC=CCN[C@@H](CSc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO2S/c1-2-7-14-10(12(15)16)8-17-11-6-4-3-5-9(11)13/h2-6,10,14H,1,7-8H2,(H,15,16)/t10-/m0/s1
InChIKeyYCXKVIQWAZUVLF-JTQLQIEISA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid?
The IUPAC name of (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid (CID 69401552) is (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid?
The canonical SMILES for (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid is C=CCN[C@@H](CSc1ccccc1F)C(=O)O.
What is the InChIKey of (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid?
The InChIKey is YCXKVIQWAZUVLF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-2-7-14-10(12(15)16)8-17-11-6-4-3-5-9(11)13/h2-6,10,14H,1,7-8H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid?
(2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-fluorophenyl)sulfanyl-2-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 69401552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).