2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid

C9H19N3O7S2 — CID 106340544

IUPAC2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
SMILESCNS(=O)(=O)CCNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H19N3O7S2/c1-10-21(18,19)6-4-11-9(15)12-7(8(13)14)3-5-20(2,16)17/h7,10H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyKUIWWFREGJJHIH-UHFFFAOYSA-N
MW345.40 g/mol
LogP-2.28
Rot. Bonds9

About 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid

2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid (PubChem CID 106340544) has the molecular formula C9H19N3O7S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
PubChem CID106340544
Molecular FormulaC9H19N3O7S2
Molecular Weight345.40 g/mol
Exact Mass345.07
IUPAC Name2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
SMILESCNS(=O)(=O)CCNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H19N3O7S2/c1-10-21(18,19)6-4-11-9(15)12-7(8(13)14)3-5-20(2,16)17/h7,10H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyKUIWWFREGJJHIH-UHFFFAOYSA-N
XLogP-2.28
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic 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

(2S)-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340510
(2R)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340659
(2S)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 114175731
5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
2-(2-propylsulfonylethylcarbamoylamino)pentanoic acid
CID 106722812
(2R)-3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340640
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid (CID 106340544) is 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid is CNS(=O)(=O)CCNC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is KUIWWFREGJJHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O7S2/c1-10-21(18,19)6-4-11-9(15)12-7(8(13)14)3-5-20(2,16)17/h7,10H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid?
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 345.40 g/mol, XLogP of -2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 106340544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).