(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid

C12H14FNO6S — CID 61142172

IUPAC(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C12H14FNO6S/c1-7-5-8(13)3-4-10(7)21(18,19)14-9(12(16)17)6-11(15)20-2/h3-5,9,14H,6H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyZAPCGIGUPARZPX-VIFPVBQESA-N
MW319.31 g/mol
LogP0.43
Rot. Bonds6

About (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 61142172) has the molecular formula C12H14FNO6S and a molecular weight of 319.31 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID61142172
Molecular FormulaC12H14FNO6S
Molecular Weight319.31 g/mol
Exact Mass319.05
IUPAC Name(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C12H14FNO6S/c1-7-5-8(13)3-4-10(7)21(18,19)14-9(12(16)17)6-11(15)20-2/h3-5,9,14H,6H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyZAPCGIGUPARZPX-VIFPVBQESA-N
XLogP0.43
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid (CID 61142172) is (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NS(=O)(=O)c1ccc(F)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is ZAPCGIGUPARZPX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FNO6S/c1-7-5-8(13)3-4-10(7)21(18,19)14-9(12(16)17)6-11(15)20-2/h3-5,9,14H,6H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 319.31 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 61142172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).