(2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid

C8H17NO2 — CID 171714004

IUPAC(2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid
SMILES[2H]C([2H])([2H])N([C@H](C(=O)O)C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C8H17NO2/c1-8(2,3)6(7(10)11)9(4)5/h6H,1-5H3,(H,10,11)/t6-/m1/s1/i4D3,5D3
InChIKeyIXSYUULNYWPWNY-GINCMOLYSA-N
MW165.27 g/mol
LogP1.05
Rot. Bonds4

About (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 171714004) has the molecular formula C8H17NO2 and a molecular weight of 165.27 g/mol. Its IUPAC name is (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid
PubChem CID171714004
Molecular FormulaC8H17NO2
Molecular Weight165.27 g/mol
Exact Mass165.16
IUPAC Name(2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid
SMILES[2H]C([2H])([2H])N([C@H](C(=O)O)C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C8H17NO2/c1-8(2,3)6(7(10)11)9(4)5/h6H,1-5H3,(H,10,11)/t6-/m1/s1/i4D3,5D3
InChIKeyIXSYUULNYWPWNY-GINCMOLYSA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid (CID 171714004) is (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid is [2H]C([2H])([2H])N([C@H](C(=O)O)C(C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is IXSYUULNYWPWNY-GINCMOLYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-8(2,3)6(7(10)11)9(4)5/h6H,1-5H3,(H,10,11)/t6-/m1/s1/i4D3,5D3.
What are the key properties of (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 165.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(trideuteriomethyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 171714004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).