2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid

C12H14FNO3S — CID 43239802

IUPAC2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-14(8-12(16)17)11(15)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyJFXXHXVVCZONQD-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.85
Rot. Bonds6

About 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid

2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid (PubChem CID 43239802) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid
PubChem CID43239802
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-14(8-12(16)17)11(15)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyJFXXHXVVCZONQD-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid (CID 43239802) is 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
The InChIKey is JFXXHXVVCZONQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-14(8-12(16)17)11(15)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid has a molecular weight of 271.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfanylpropanoyl-methylamino]acetic acid is sourced from PubChem (CID 43239802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).