3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid

C16H19NO5S — CID 166267226

IUPAC3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
SMILESCOCC(C)(NS(=O)(=O)c1ccc(C)c2ccccc12)C(=O)O
InChIInChI=1S/C16H19NO5S/c1-11-8-9-14(13-7-5-4-6-12(11)13)23(20,21)17-16(2,10-22-3)15(18)19/h4-9,17H,10H2,1-3H3,(H,18,19)
InChIKeyVBHZECUHGWBEMD-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.92
Rot. Bonds6

About 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid

3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid (PubChem CID 166267226) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
PubChem CID166267226
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
SMILESCOCC(C)(NS(=O)(=O)c1ccc(C)c2ccccc12)C(=O)O
InChIInChI=1S/C16H19NO5S/c1-11-8-9-14(13-7-5-4-6-12(11)13)23(20,21)17-16(2,10-22-3)15(18)19/h4-9,17H,10H2,1-3H3,(H,18,19)
InChIKeyVBHZECUHGWBEMD-UHFFFAOYSA-N
XLogP1.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid (CID 166267226) is 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid is COCC(C)(NS(=O)(=O)c1ccc(C)c2ccccc12)C(=O)O.
What is the InChIKey of 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
The InChIKey is VBHZECUHGWBEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-11-8-9-14(13-7-5-4-6-12(11)13)23(20,21)17-16(2,10-22-3)15(18)19/h4-9,17H,10H2,1-3H3,(H,18,19).
What are the key properties of 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 166267226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).