methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C13H20N2O4S — CID 141030376

IUPACmethyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)(N)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H20N2O4S/c1-8-6-9(2)11(10(3)7-8)20(17,18)15-13(4,14)12(16)19-5/h6-7,15H,14H2,1-5H3
InChIKeyLRCBMVUPWFIODB-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.74
Rot. Bonds4

About methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 141030376) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID141030376
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)(N)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H20N2O4S/c1-8-6-9(2)11(10(3)7-8)20(17,18)15-13(4,14)12(16)19-5/h6-7,15H,14H2,1-5H3
InChIKeyLRCBMVUPWFIODB-UHFFFAOYSA-N
XLogP0.74
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 141030376) is methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is COC(=O)C(C)(N)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is LRCBMVUPWFIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8-6-9(2)11(10(3)7-8)20(17,18)15-13(4,14)12(16)19-5/h6-7,15H,14H2,1-5H3.
What are the key properties of methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 300.38 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 141030376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).