(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid

C6H13NO2 — CID 25241075

IUPAC(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
SMILES[2H][C@@H](C([2H])(C)C)[C@]([2H])(N)[13C](=O)O
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i3D,4D,5D,6+1/t3-,5-
InChIKeyROHFNLRQFUQHCH-OYHOQWKQSA-N
MW135.19 g/mol
LogP0.44
Rot. Bonds3

About (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid

(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid (PubChem CID 25241075) has the molecular formula C6H13NO2 and a molecular weight of 135.19 g/mol. Its IUPAC name is (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
PubChem CID25241075
Molecular FormulaC6H13NO2
Molecular Weight135.19 g/mol
Exact Mass135.12
IUPAC Name(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
SMILES[2H][C@@H](C([2H])(C)C)[C@]([2H])(N)[13C](=O)O
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i3D,4D,5D,6+1/t3-,5-
InChIKeyROHFNLRQFUQHCH-OYHOQWKQSA-N
XLogP0.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571
(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid
CID 25241352
(2S)-2-amino-4-deuterio-4-methylpentanoic acid
CID 71309041
2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid
CID 51037439
(2S)-2,5-diamino-2,3,3,4,4,5,5-heptadeuteriopentanoic acid
CID 162343667
2,5-diamino-2,3,3,4,4-pentadeuterio-5-oxopentanoic acid
CID 59274060
3-amino-2,3,3-trideuterio-2-methylpropanoic acid
CID 131869355
calcium;(2S)-2-aminopropanoic acid;dichloride
CID 173075157
2-amino-3-deuterio-3-methylbutanoic acid
CID 59859246
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid?
The IUPAC name of (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid (CID 25241075) is (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid?
The canonical SMILES for (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid is [2H][C@@H](C([2H])(C)C)[C@]([2H])(N)[13C](=O)O.
What is the InChIKey of (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid?
The InChIKey is ROHFNLRQFUQHCH-OYHOQWKQSA-N. The full InChI is InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i3D,4D,5D,6+1/t3-,5-.
What are the key properties of (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid?
(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid has a molecular weight of 135.19 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid is sourced from PubChem (CID 25241075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).