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

C7H15NO2S — CID 13049073

IUPAC3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid
SMILESCC(C)(S)CNCCC(=O)O
InChIInChI=1S/C7H15NO2S/c1-7(2,11)5-8-4-3-6(9)10/h8,11H,3-5H2,1-2H3,(H,9,10)
InChIKeyIRLQHQDRTWSOKO-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.76
Rot. Bonds5

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

3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid (PubChem CID 13049073) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid
PubChem CID13049073
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid
SMILESCC(C)(S)CNCCC(=O)O
InChIInChI=1S/C7H15NO2S/c1-7(2,11)5-8-4-3-6(9)10/h8,11H,3-5H2,1-2H3,(H,9,10)
InChIKeyIRLQHQDRTWSOKO-UHFFFAOYSA-N
XLogP0.76
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid (CID 13049073) is 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid is CC(C)(S)CNCCC(=O)O.
What is the InChIKey of 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid?
The InChIKey is IRLQHQDRTWSOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-7(2,11)5-8-4-3-6(9)10/h8,11H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid?
3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2-sulfanylpropyl)amino]propanoic acid is sourced from PubChem (CID 13049073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).