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

C10H20N2O3S — CID 63957303

IUPAC2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid
SMILESCSCCCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-8(9(13)14)7-12(2)10(15)11-5-4-6-16-3/h8H,4-7H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyXFRVFLXMYZCPMB-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.10
Rot. Bonds7

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

2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid (PubChem CID 63957303) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid
PubChem CID63957303
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid
SMILESCSCCCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-8(9(13)14)7-12(2)10(15)11-5-4-6-16-3/h8H,4-7H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyXFRVFLXMYZCPMB-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid (CID 63957303) is 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid is CSCCCNC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid?
The InChIKey is XFRVFLXMYZCPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-8(9(13)14)7-12(2)10(15)11-5-4-6-16-3/h8H,4-7H2,1-3H3,(H,11,15)(H,13,14).
What are the key properties of 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid has a molecular weight of 248.35 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(3-methylsulfanylpropylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 63957303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).