2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid

C8H15NO4S — CID 103242076

IUPAC2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-7(8(10)11)6-9-4-3-5-14(2,12)13/h9H,1,3-6H2,2H3,(H,10,11)
InChIKeyPPQIKYQODBWKBN-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.35
Rot. Bonds7

About 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid

2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid (PubChem CID 103242076) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid
PubChem CID103242076
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-7(8(10)11)6-9-4-3-5-14(2,12)13/h9H,1,3-6H2,2H3,(H,10,11)
InChIKeyPPQIKYQODBWKBN-UHFFFAOYSA-N
XLogP-0.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.35
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-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid (CID 103242076) is 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid is C=C(CNCCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid?
The InChIKey is PPQIKYQODBWKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(8(10)11)6-9-4-3-5-14(2,12)13/h9H,1,3-6H2,2H3,(H,10,11).
What are the key properties of 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid?
2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylpropylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103242076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).