3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid

C11H17NO4S2 — CID 65221421

IUPAC3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C(=O)O)C(C)C)s1
InChIInChI=1S/C11H17NO4S2/c1-7(2)9(11(13)14)6-12-18(15,16)10-5-4-8(3)17-10/h4-5,7,9,12H,6H2,1-3H3,(H,13,14)
InChIKeyJLAOQEHIPZQMQX-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.69
Rot. Bonds6

About 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid

3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid (PubChem CID 65221421) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid
PubChem CID65221421
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C(=O)O)C(C)C)s1
InChIInChI=1S/C11H17NO4S2/c1-7(2)9(11(13)14)6-12-18(15,16)10-5-4-8(3)17-10/h4-5,7,9,12H,6H2,1-3H3,(H,13,14)
InChIKeyJLAOQEHIPZQMQX-UHFFFAOYSA-N
XLogP1.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.69
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
N-(2-aminopropyl)-5-methylthiophene-2-sulfonamide
CID 63732116
2-methyl-4-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 80540211
5-methyl-N-(2-phenylpropyl)thiophene-2-sulfonamide
CID 47109865
5-methyl-N-[2-(methylamino)propyl]thiophene-2-sulfonamide
CID 120825500
N-(2-hydroxy-2-phenylethyl)-5-methylthiophene-2-sulfonamide
CID 43502482
2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 115427424
2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 80577423
3-methyl-2-[[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]methyl]butanoic acid
CID 65221173
N-(2-aminobutyl)-5-methylthiophene-2-sulfonamide
CID 63733262
N-ethyl-5-methylthiophene-2-sulfonamide
CID 43212959
N-[(2R)-2-aminopentyl]-5-methylthiophene-2-sulfonamide
CID 97238648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid (CID 65221421) is 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid is Cc1ccc(S(=O)(=O)NCC(C(=O)O)C(C)C)s1.
What is the InChIKey of 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid?
The InChIKey is JLAOQEHIPZQMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-7(2)9(11(13)14)6-12-18(15,16)10-5-4-8(3)17-10/h4-5,7,9,12H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid?
3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid is sourced from PubChem (CID 65221421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).