(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane

C12H19NO4S — CID 158887122

IUPAC(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
SMILESC.CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4S.CH4/c1-8(2)10(11(13)14)12-17(15,16)9-6-4-3-5-7-9;/h3-8,10,12H,1-2H3,(H,13,14);1H4/t10-;/m0./s1
InChIKeyJDTQEMMYZHPQIS-PPHPATTJSA-N
MW273.35 g/mol
LogP1.71
Rot. Bonds5

About (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane

(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane (PubChem CID 158887122) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
PubChem CID158887122
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
SMILESC.CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4S.CH4/c1-8(2)10(11(13)14)12-17(15,16)9-6-4-3-5-7-9;/h3-8,10,12H,1-2H3,(H,13,14);1H4/t10-;/m0./s1
InChIKeyJDTQEMMYZHPQIS-PPHPATTJSA-N
XLogP1.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 93216961
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
2-(benzenesulfonamido)-N'-hydroxy-3-methylbutanimidamide
CID 77038656
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 15548255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane (CID 158887122) is (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane is C.CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane?
The InChIKey is JDTQEMMYZHPQIS-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO4S.CH4/c1-8(2)10(11(13)14)12-17(15,16)9-6-4-3-5-7-9;/h3-8,10,12H,1-2H3,(H,13,14);1H4/t10-;/m0./s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane?
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane has a molecular weight of 273.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane is sourced from PubChem (CID 158887122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).