2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C13H19NO5S — CID 122068021

IUPAC2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOCc1cccc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO5S/c1-9(2)12(13(15)16)14-20(17,18)11-6-4-5-10(7-11)8-19-3/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyCKSCNYDJHNCORF-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.22
Rot. Bonds7

About 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 122068021) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID122068021
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOCc1cccc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO5S/c1-9(2)12(13(15)16)14-20(17,18)11-6-4-5-10(7-11)8-19-3/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyCKSCNYDJHNCORF-UHFFFAOYSA-N
XLogP1.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3,3-dimethylbutanoate
CID 95772804
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067804
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
N-(1-amino-4-methylpentan-2-yl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 119983345
(2S,3S)-2-[[3-(2-ethoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylpentanoic acid
CID 120968725
2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067792
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 122068021) is 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is COCc1cccc(S(=O)(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CKSCNYDJHNCORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(2)12(13(15)16)14-20(17,18)11-6-4-5-10(7-11)8-19-3/h4-7,9,12,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122068021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).