2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid

C13H19NO5S2 — CID 122108269

IUPAC2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C13H19NO5S2/c1-4-13(5-2,12(16)17)8-14-11(15)9-6-7-10(20-9)21(3,18)19/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYKJBWDXDRYBZBX-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.77
Rot. Bonds7

About 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid

2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 122108269) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
PubChem CID122108269
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C13H19NO5S2/c1-4-13(5-2,12(16)17)8-14-11(15)9-6-7-10(20-9)21(3,18)19/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYKJBWDXDRYBZBX-UHFFFAOYSA-N
XLogP1.77
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(Ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]propanoic acid
CID 6502965
5-Methylsulfanyl-3-(thiophene-2-carbonylamino)pentanoic acid
CID 2819375
(3R)-3-[(3-ethylthiophene-2-carbonyl)amino]butanoic acid
CID 138038047
3-[[3-(Difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119351236
4-[[3-(Difluoromethylsulfonyl)thiophene-2-carbonyl]amino]butanoic acid
CID 119352740
3-[[3-(Difluoromethylsulfonyl)thiophene-2-carbonyl]-methylamino]propanoic acid
CID 119362638
3-Fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529686
1-[3-(Difluoromethylsulfonyl)thiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 121901898
1-[4-(Methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid hydrochloride
CID 120080757
N-(3-methylbutan-2-yl)-5-propan-2-ylsulfonylthiophene-2-carboxamide
CID 18712153
N-(3-methylbutan-2-yl)-5-methylsulfonylthiophene-2-carboxamide
CID 18712156
3-[(5-Tert-butylthiophene-2-carbonyl)amino]propanoic acid
CID 57908421

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid (CID 122108269) is 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is YKJBWDXDRYBZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-4-13(5-2,12(16)17)8-14-11(15)9-6-7-10(20-9)21(3,18)19/h6-7H,4-5,8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 122108269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).