3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid

C7H15NO4S — CID 62828099

IUPAC3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H15NO4S/c1-4-8(13(3,11)12)5-6(2)7(9)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyDFSGNGDPHKNKEP-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.01
Rot. Bonds5

About 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid

3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid (PubChem CID 62828099) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid
PubChem CID62828099
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H15NO4S/c1-4-8(13(3,11)12)5-6(2)7(9)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyDFSGNGDPHKNKEP-UHFFFAOYSA-N
XLogP-0.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylazetidine-3-carboxylic acid
CID 21747783
3-(N-methylmethanesulfonamido)propanoic acid
CID 39237378
1-(Ethanesulfonyl)azetidine-3-carboxylic acid
CID 49657923
1-(Propane-2-sulfonyl)azetidine-3-carboxylic acid
CID 64260669
3-[Difluoromethylsulfonyl(methyl)amino]propanoic acid
CID 60989446
3-[Difluoromethylsulfonyl(ethyl)amino]propanoic acid
CID 61007011
3-[Ethyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 61009189
2-Methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 61598991
3-[Difluoromethylsulfonyl(methyl)amino]-2-methylpropanoic acid
CID 61599049
3-[Ethyl(trifluoromethylsulfonyl)amino]-2-methylpropanoic acid
CID 62826693
3-[Difluoromethylsulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62828108
3-[2-Carboxyethyl(methylsulfonyl)amino]propanoic acid
CID 58835758

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid (CID 62828099) is 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid?
The InChIKey is DFSGNGDPHKNKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-4-8(13(3,11)12)5-6(2)7(9)10/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid?
3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid has a molecular weight of 209.27 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methylsulfonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62828099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).