3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid

C8H18N2O2S — CID 10352958

IUPAC3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid
SMILESNCCN(CCCS)CCC(=O)O
InChIInChI=1S/C8H18N2O2S/c9-3-6-10(4-1-7-13)5-2-8(11)12/h13H,1-7,9H2,(H,11,12)
InChIKeyXWDYXPZPMWZVCJ-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.04
Rot. Bonds8

About 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid

3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid (PubChem CID 10352958) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid
PubChem CID10352958
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid
SMILESNCCN(CCCS)CCC(=O)O
InChIInChI=1S/C8H18N2O2S/c9-3-6-10(4-1-7-13)5-2-8(11)12/h13H,1-7,9H2,(H,11,12)
InChIKeyXWDYXPZPMWZVCJ-UHFFFAOYSA-N
XLogP0.04
TPSA66.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid?
The IUPAC name of 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid (CID 10352958) is 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid is NCCN(CCCS)CCC(=O)O.
What is the InChIKey of 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid?
The InChIKey is XWDYXPZPMWZVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c9-3-6-10(4-1-7-13)5-2-8(11)12/h13H,1-7,9H2,(H,11,12).
What are the key properties of 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid?
3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid has a molecular weight of 206.31 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(3-sulfanylpropyl)amino]propanoic acid is sourced from PubChem (CID 10352958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).