3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid

C13H17NO5S — CID 134266428

IUPAC3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid
SMILESC=C/C=C1/O[C@@H](CCC(=O)O)CN(S(=O)O)/C1=C/C=C
InChIInChI=1S/C13H17NO5S/c1-3-5-11-12(6-4-2)19-10(7-8-13(15)16)9-14(11)20(17)18/h3-6,10H,1-2,7-9H2,(H,15,16)(H,17,18)/b11-5+,12-6+/t10-/m0/s1
InChIKeyUFQXWDXNXHKGKZ-MWZJUMHQSA-N
MW299.35 g/mol
LogP1.83
Rot. Bonds6

About 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid

3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid (PubChem CID 134266428) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid
PubChem CID134266428
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid
SMILESC=C/C=C1/O[C@@H](CCC(=O)O)CN(S(=O)O)/C1=C/C=C
InChIInChI=1S/C13H17NO5S/c1-3-5-11-12(6-4-2)19-10(7-8-13(15)16)9-14(11)20(17)18/h3-6,10H,1-2,7-9H2,(H,15,16)(H,17,18)/b11-5+,12-6+/t10-/m0/s1
InChIKeyUFQXWDXNXHKGKZ-MWZJUMHQSA-N
XLogP1.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid (CID 134266428) is 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid is C=C/C=C1/O[C@@H](CCC(=O)O)CN(S(=O)O)/C1=C/C=C.
What is the InChIKey of 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
The InChIKey is UFQXWDXNXHKGKZ-MWZJUMHQSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-5-11-12(6-4-2)19-10(7-8-13(15)16)9-14(11)20(17)18/h3-6,10H,1-2,7-9H2,(H,15,16)(H,17,18)/b11-5+,12-6+/t10-/m0/s1.
What are the key properties of 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid is sourced from PubChem (CID 134266428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).