3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid

C11H15NO5S2 — CID 120689713

IUPAC3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1csc(S(C)(=O)=O)c1)CC(=O)O
InChIInChI=1S/C11H15NO5S2/c1-7(3-9(13)14)5-12-11(15)8-4-10(18-6-8)19(2,16)17/h4,6-7H,3,5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyIRCYWQNJIQNRPJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.99
Rot. Bonds6

About 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid

3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid (PubChem CID 120689713) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
PubChem CID120689713
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1csc(S(C)(=O)=O)c1)CC(=O)O
InChIInChI=1S/C11H15NO5S2/c1-7(3-9(13)14)5-12-11(15)8-4-10(18-6-8)19(2,16)17/h4,6-7H,3,5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyIRCYWQNJIQNRPJ-UHFFFAOYSA-N
XLogP0.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
CID 120687505
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
CID 120689510
4-benzamido-3-methylbutanoic acid
CID 81064617
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 120686328
4-(2-methoxypropylcarbamoyl)thiophene-2-sulfonyl chloride
CID 102701127
5-bromo-N-(2-hydroxypropyl)thiophene-3-carboxamide
CID 43418201
2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 120690029
N-[(2R)-2-(ethylamino)propyl]-5-sulfamoylthiophene-3-carboxamide;hydrochloride
CID 120651740
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107675055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid (CID 120689713) is 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid is CC(CNC(=O)c1csc(S(C)(=O)=O)c1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid?
The InChIKey is IRCYWQNJIQNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-7(3-9(13)14)5-12-11(15)8-4-10(18-6-8)19(2,16)17/h4,6-7H,3,5H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid?
3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid has a molecular weight of 305.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120689713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).