(2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid

C12H14FNO3S — CID 95298337

IUPAC(2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyAEJVAYAIGOKZNY-NSHDSACASA-N
MW271.31 g/mol
LogP1.65
Rot. Bonds6

About (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 95298337) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID95298337
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name(2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyAEJVAYAIGOKZNY-NSHDSACASA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.65
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-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid (CID 95298337) is (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCc1ccccc1F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is AEJVAYAIGOKZNY-NSHDSACASA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 95298337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).