2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid

C11H14FNO3S — CID 90165897

IUPAC2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14FNO3S/c1-8(2)13(7-11(14)15)17(16)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyIYQVHTSABQLNPH-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.64
Rot. Bonds5

About 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid

2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid (PubChem CID 90165897) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid
PubChem CID90165897
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14FNO3S/c1-8(2)13(7-11(14)15)17(16)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyIYQVHTSABQLNPH-UHFFFAOYSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)sulfinyl-2-methylpropanoic acid
CID 61304128
N,N-diethyl-2-(4-fluorophenyl)sulfinylpropanamide
CID 63793163
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
CID 122044061
2-[[2-(4-fluorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 55020988
2-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82100437
1-(4-ethylphenyl)-2-(4-fluorophenyl)sulfinylpropan-1-one
CID 64635745
3-(4-fluorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 63792984
2-[[1-(4-fluorophenyl)-3-methylbutan-2-yl]-methylamino]acetic acid
CID 119139235
2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid
CID 143592386
N-(4-fluorophenyl)-N-propan-2-ylpropanamide
CID 18339665
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
1-(4-fluorophenyl)-2-(2-methylpropoxy)propan-1-one
CID 43798747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid (CID 90165897) is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)S(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid?
The InChIKey is IYQVHTSABQLNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-8(2)13(7-11(14)15)17(16)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid?
2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 90165897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).