(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid

C6H12O2 — CID 58618358

IUPAC(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid
SMILES[2H]C([2H])C([2H])[C@@H](CC(=O)O)C([2H])[2H]
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1/i1D2,2D2,3D/t3?,5-
InChIKeyIGIDLTISMCAULB-OCHYEZCVSA-N
MW121.19 g/mol
LogP1.51
Rot. Bonds5

About (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid

(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid (PubChem CID 58618358) has the molecular formula C6H12O2 and a molecular weight of 121.19 g/mol. Its IUPAC name is (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid.

Molecular Properties

Compound Name(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid
PubChem CID58618358
Molecular FormulaC6H12O2
Molecular Weight121.19 g/mol
Exact Mass121.12
IUPAC Name(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid
SMILES[2H]C([2H])C([2H])[C@@H](CC(=O)O)C([2H])[2H]
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1/i1D2,2D2,3D/t3?,5-
InChIKeyIGIDLTISMCAULB-OCHYEZCVSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

strontium;hydride;3-methylpentanedioic acid
CID 173490798
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
(3R)-5-amino-3-methyl-5-oxopentanoic acid
CID 55285544
3-methyl-4-methylsulfanylbutanoic acid
CID 59946362
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
(3S)-3-methylhept-6-enoic acid
CID 11815469
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
3-methyl-4-nitrosobutanoic acid
CID 57071585
3-methylhexanedioic acid;dihydrobromide
CID 172737269
3-methylbutanoic acid
CID 20849036
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500

Frequently Asked Questions

What is the IUPAC name of (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid?
The IUPAC name of (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid (CID 58618358) is (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid.
What is the SMILES notation for (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid?
The canonical SMILES for (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid is [2H]C([2H])C([2H])[C@@H](CC(=O)O)C([2H])[2H].
What is the InChIKey of (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid?
The InChIKey is IGIDLTISMCAULB-OCHYEZCVSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1/i1D2,2D2,3D/t3?,5-.
What are the key properties of (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid?
(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid has a molecular weight of 121.19 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid is sourced from PubChem (CID 58618358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).