(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid

C12H17NO5S — CID 95795032

IUPAC(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-4-11(12(14)15)18-10-7-5-9(6-8-10)13(2)19(3,16)17/h5-8,11H,4H2,1-3H3,(H,14,15)/t11-/m1/s1
InChIKeyJORBZBVFZBDREY-LLVKDONJSA-N
MW287.34 g/mol
LogP1.32
Rot. Bonds6

About (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid

(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid (PubChem CID 95795032) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
PubChem CID95795032
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-4-11(12(14)15)18-10-7-5-9(6-8-10)13(2)19(3,16)17/h5-8,11H,4H2,1-3H3,(H,14,15)/t11-/m1/s1
InChIKeyJORBZBVFZBDREY-LLVKDONJSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2S)-N-benzyl-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100733604
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544397
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544387
N-cyclooctyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133231105
N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162969
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
CID 100769036
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid?
The IUPAC name of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid (CID 95795032) is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid?
The canonical SMILES for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid is CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid?
The InChIKey is JORBZBVFZBDREY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-4-11(12(14)15)18-10-7-5-9(6-8-10)13(2)19(3,16)17/h5-8,11H,4H2,1-3H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid?
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid is sourced from PubChem (CID 95795032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).