2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid

C13H27NO2S — CID 88885282

IUPAC2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid
SMILESCCC(SC)N(CCC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-7-11(17-6)14(10(2)12(15)16)9-8-13(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,16)
InChIKeyGZGYYWULTMZHCG-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.30
Rot. Bonds7

About 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid

2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid (PubChem CID 88885282) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid
PubChem CID88885282
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid
SMILESCCC(SC)N(CCC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-7-11(17-6)14(10(2)12(15)16)9-8-13(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,16)
InChIKeyGZGYYWULTMZHCG-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid?
The IUPAC name of 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid (CID 88885282) is 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid.
What is the SMILES notation for 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid?
The canonical SMILES for 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid is CCC(SC)N(CCC(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid?
The InChIKey is GZGYYWULTMZHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-7-11(17-6)14(10(2)12(15)16)9-8-13(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,16).
What are the key properties of 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid?
2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid has a molecular weight of 261.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutyl(1-methylsulfanylpropyl)amino]propanoic acid is sourced from PubChem (CID 88885282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).