(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid

C5H11NO2S — CID 25240785

IUPAC(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
SMILES[2H]C([2H])([2H])[C@@](C)(S)[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/i1D3/t3-,5-
InChIKeyVVNCNSJFMMFHPL-FUIHHJBBSA-N
MW152.23 g/mol
LogP0.11
Rot. Bonds3

About (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid

(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid (PubChem CID 25240785) has the molecular formula C5H11NO2S and a molecular weight of 152.23 g/mol. Its IUPAC name is (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
PubChem CID25240785
Molecular FormulaC5H11NO2S
Molecular Weight152.23 g/mol
Exact Mass152.07
IUPAC Name(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
SMILES[2H]C([2H])([2H])[C@@](C)(S)[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/i1D3/t3-,5-
InChIKeyVVNCNSJFMMFHPL-FUIHHJBBSA-N
XLogP0.11
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.23
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
(2R)-2-(deuterioamino)-3-methyl-3-sulfanylbutanoic acid
CID 20593829
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
CID 88623637
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
CID 87642658
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;dec-1-ene
CID 87392704
trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate
CID 173103869
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione
CID 91622674
(2S)-2-amino-5,5,5-trideuterio-4,4-dimethylpentanoic acid
CID 162641870

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid (CID 25240785) is (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid is [2H]C([2H])([2H])[C@@](C)(S)[C@@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is VVNCNSJFMMFHPL-FUIHHJBBSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/i1D3/t3-,5-.
What are the key properties of (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid?
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 152.23 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 25240785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).