2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid

C9H19NO5S — CID 122068997

IUPAC2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid
SMILESCOC(C)(C)CS(=O)(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C9H19NO5S/c1-7(8(11)12)10(4)16(13,14)6-9(2,3)15-5/h7H,6H2,1-5H3,(H,11,12)
InChIKeyXIQAMUVTNURTAA-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.15
Rot. Bonds6

About 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid

2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid (PubChem CID 122068997) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid
PubChem CID122068997
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid
SMILESCOC(C)(C)CS(=O)(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C9H19NO5S/c1-7(8(11)12)10(4)16(13,14)6-9(2,3)15-5/h7H,6H2,1-5H3,(H,11,12)
InChIKeyXIQAMUVTNURTAA-UHFFFAOYSA-N
XLogP0.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid (CID 122068997) is 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid is COC(C)(C)CS(=O)(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is XIQAMUVTNURTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-7(8(11)12)10(4)16(13,14)6-9(2,3)15-5/h7H,6H2,1-5H3,(H,11,12).
What are the key properties of 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid?
2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-methylpropyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 122068997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).