2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid

C11H17NO4S2 — CID 122067984

IUPAC2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(S(=O)(=O)NC(C(=O)O)C(C)C)sc1C
InChIInChI=1S/C11H17NO4S2/c1-6(2)10(11(13)14)12-18(15,16)9-5-7(3)8(4)17-9/h5-6,10,12H,1-4H3,(H,13,14)
InChIKeyIZMQPOWINZSNDY-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.75
Rot. Bonds5

About 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid

2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067984) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID122067984
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(S(=O)(=O)NC(C(=O)O)C(C)C)sc1C
InChIInChI=1S/C11H17NO4S2/c1-6(2)10(11(13)14)12-18(15,16)9-5-7(3)8(4)17-9/h5-6,10,12H,1-4H3,(H,13,14)
InChIKeyIZMQPOWINZSNDY-UHFFFAOYSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 80577603
2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-4,4,4-trifluorobutanoic acid
CID 139003959
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 79988235
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
3-methyl-5-(propan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 43314392
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanethioamide
CID 79987384
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-N'-hydroxy-3-methylbutanimidamide
CID 79987550

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid (CID 122067984) is 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid is Cc1cc(S(=O)(=O)NC(C(=O)O)C(C)C)sc1C.
What is the InChIKey of 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is IZMQPOWINZSNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-6(2)10(11(13)14)12-18(15,16)9-5-7(3)8(4)17-9/h5-6,10,12H,1-4H3,(H,13,14).
What are the key properties of 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid?
2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).