2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid

C7H13NO4S — CID 103240261

IUPAC2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-6(7(9)10)5-8-3-4-13(2,11)12/h8H,1,3-5H2,2H3,(H,9,10)
InChIKeyZJMSXKFTYRRFSG-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.74
Rot. Bonds6

About 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid

2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid (PubChem CID 103240261) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid
PubChem CID103240261
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-6(7(9)10)5-8-3-4-13(2,11)12/h8H,1,3-5H2,2H3,(H,9,10)
InChIKeyZJMSXKFTYRRFSG-UHFFFAOYSA-N
XLogP-0.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid (CID 103240261) is 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid is C=C(CNCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid?
The InChIKey is ZJMSXKFTYRRFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-6(7(9)10)5-8-3-4-13(2,11)12/h8H,1,3-5H2,2H3,(H,9,10).
What are the key properties of 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid?
2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfonylethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103240261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).