(2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid

C6H13NO2 — CID 164674066

IUPAC(2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid
SMILES[2H]C(C)(CC)[C@]([2H])(N)C(=O)O
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m0/s1/i4D,5D
InChIKeyAGPKZVBTJJNPAG-XEUNWOMPSA-N
MW133.19 g/mol
LogP0.44
Rot. Bonds3

About (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid

(2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid (PubChem CID 164674066) has the molecular formula C6H13NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid
PubChem CID164674066
Molecular FormulaC6H13NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name(2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid
SMILES[2H]C(C)(CC)[C@]([2H])(N)C(=O)O
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m0/s1/i4D,5D
InChIKeyAGPKZVBTJJNPAG-XEUNWOMPSA-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 ≤ 500133.19
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid (CID 164674066) is (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid is [2H]C(C)(CC)[C@]([2H])(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid?
The InChIKey is AGPKZVBTJJNPAG-XEUNWOMPSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m0/s1/i4D,5D.
What are the key properties of (2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid?
(2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid has a molecular weight of 133.19 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)-2-amino-2,3-dideuterio-3-methylpentanoic acid is sourced from PubChem (CID 164674066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).