3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid

C8H18N2O4S — CID 23563888

IUPAC3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)O
InChIInChI=1S/C8H18N2O4S/c1-9(2)5-3-6-10(15(13)14)7-4-8(11)12/h3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNJEAAGFWZOUQHY-UHFFFAOYSA-N
MW238.31 g/mol
LogP-0.15
Rot. Bonds8

About 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid

3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid (PubChem CID 23563888) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid
PubChem CID23563888
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)O
InChIInChI=1S/C8H18N2O4S/c1-9(2)5-3-6-10(15(13)14)7-4-8(11)12/h3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNJEAAGFWZOUQHY-UHFFFAOYSA-N
XLogP-0.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid (CID 23563888) is 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid is CN(C)CCCN(CCC(=O)O)S(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid?
The InChIKey is NJEAAGFWZOUQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-9(2)5-3-6-10(15(13)14)7-4-8(11)12/h3-7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid?
3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid has a molecular weight of 238.31 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-sulfinoamino]propanoic acid is sourced from PubChem (CID 23563888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).