2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid

C9H17NO4S — CID 103256270

IUPAC2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(8(11)12)5-10-6-9(2,3)15(4,13)14/h10H,1,5-6H2,2-4H3,(H,11,12)
InChIKeyAEPJFUUPMOYVCP-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.04
Rot. Bonds6

About 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid

2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid (PubChem CID 103256270) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid
PubChem CID103256270
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(8(11)12)5-10-6-9(2,3)15(4,13)14/h10H,1,5-6H2,2-4H3,(H,11,12)
InChIKeyAEPJFUUPMOYVCP-UHFFFAOYSA-N
XLogP0.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid (CID 103256270) is 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid is C=C(CNCC(C)(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid?
The InChIKey is AEPJFUUPMOYVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(8(11)12)5-10-6-9(2,3)15(4,13)14/h10H,1,5-6H2,2-4H3,(H,11,12).
What are the key properties of 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid?
2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103256270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).