(2S)-3-amino-2-tert-butylsulfanylpropanoic acid

C7H15NO2S — CID 16730457

IUPAC(2S)-3-amino-2-tert-butylsulfanylpropanoic acid
SMILESCC(C)(C)SC(CN)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-7(2,3)11-5(4-8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
InChIKeyUVABOAGGWCBUAT-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.93
Rot. Bonds3

About (2S)-3-amino-2-tert-butylsulfanylpropanoic acid

(2S)-3-amino-2-tert-butylsulfanylpropanoic acid (PubChem CID 16730457) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (2S)-3-amino-2-tert-butylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-tert-butylsulfanylpropanoic acid
PubChem CID16730457
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(2S)-3-amino-2-tert-butylsulfanylpropanoic acid
SMILESCC(C)(C)SC(CN)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-7(2,3)11-5(4-8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)
InChIKeyUVABOAGGWCBUAT-UHFFFAOYSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-tert-butylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-amino-2-tert-butylsulfanylpropanoic acid (CID 16730457) is (2S)-3-amino-2-tert-butylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-amino-2-tert-butylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-amino-2-tert-butylsulfanylpropanoic acid is CC(C)(C)SC(CN)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-tert-butylsulfanylpropanoic acid?
The InChIKey is UVABOAGGWCBUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-7(2,3)11-5(4-8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10).
What are the key properties of (2S)-3-amino-2-tert-butylsulfanylpropanoic acid?
(2S)-3-amino-2-tert-butylsulfanylpropanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-tert-butylsulfanylpropanoic acid is sourced from PubChem (CID 16730457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).