3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid

C9H18N2O5S — CID 55135032

IUPAC3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-11(6-4-8(12)13)9(14)10-5-3-7-17(2,15)16/h3-7H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyZTCVDYXMQLRCLH-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.46
Rot. Bonds7

About 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid

3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid (PubChem CID 55135032) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid
PubChem CID55135032
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-11(6-4-8(12)13)9(14)10-5-3-7-17(2,15)16/h3-7H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyZTCVDYXMQLRCLH-UHFFFAOYSA-N
XLogP-0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid (CID 55135032) is 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid?
The InChIKey is ZTCVDYXMQLRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-11(6-4-8(12)13)9(14)10-5-3-7-17(2,15)16/h3-7H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid?
3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 55135032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).