2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid

C9H18N2O5S — CID 55007714

IUPAC2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-7(8(12)13)6-11(2)9(14)10-4-5-17(3,15)16/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeySSZJUILQJLECDH-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.61
Rot. Bonds6

About 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid (PubChem CID 55007714) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid
PubChem CID55007714
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-7(8(12)13)6-11(2)9(14)10-4-5-17(3,15)16/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeySSZJUILQJLECDH-UHFFFAOYSA-N
XLogP-0.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid (CID 55007714) is 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid is CC(CN(C)C(=O)NCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid?
The InChIKey is SSZJUILQJLECDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-7(8(12)13)6-11(2)9(14)10-4-5-17(3,15)16/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 55007714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).