(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol

C4H11NO — CID 172990148

IUPAC(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@]([2H])(N)C([2H])([2H])O
InChIInChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1/i1D3,2D2,3D2,4D
InChIKeyJCBPETKZIGVZRE-MCXBZGAWSA-N
MW97.19 g/mol
LogP-0.28
Rot. Bonds3

About (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol

(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol (PubChem CID 172990148) has the molecular formula C4H11NO and a molecular weight of 97.19 g/mol. Its IUPAC name is (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol
PubChem CID172990148
Molecular FormulaC4H11NO
Molecular Weight97.19 g/mol
Exact Mass97.13
IUPAC Name(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@]([2H])(N)C([2H])([2H])O
InChIInChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1/i1D3,2D2,3D2,4D
InChIKeyJCBPETKZIGVZRE-MCXBZGAWSA-N
XLogP-0.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol?
The IUPAC name of (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol (CID 172990148) is (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol.
What is the SMILES notation for (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol?
The canonical SMILES for (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol is [2H]C([2H])([2H])C([2H])([2H])[C@]([2H])(N)C([2H])([2H])O.
What is the InChIKey of (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol?
The InChIKey is JCBPETKZIGVZRE-MCXBZGAWSA-N. The full InChI is InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1/i1D3,2D2,3D2,4D.
What are the key properties of (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol?
(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol has a molecular weight of 97.19 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol is sourced from PubChem (CID 172990148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).