(2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid

C8H15NO3 — CID 163543432

IUPAC(2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C)C[C@]([2H])(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/i1D3,5D,7D/t5?,7-
InChIKeyWXNXCEHXYPACJF-XDDIFYASSA-N
MW178.24 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid

(2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid (PubChem CID 163543432) has the molecular formula C8H15NO3 and a molecular weight of 178.24 g/mol. Its IUPAC name is (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid
PubChem CID163543432
Molecular FormulaC8H15NO3
Molecular Weight178.24 g/mol
Exact Mass178.14
IUPAC Name(2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C)C[C@]([2H])(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/i1D3,5D,7D/t5?,7-
InChIKeyWXNXCEHXYPACJF-XDDIFYASSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid;N-deuterio-N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-deuterio-N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl)acetamide;N-(2,3,3-trideuterio-4-methylpentan-2-yl)acetamide;N-(5,5,5-trideuterio-4-methylpentan-2-yl)acetamide
CID 163543419
(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid
CID 163543418
(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid;N-deuterio-N-[(2R)-2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl]acetamide;N-deuterio-N-[(2R)-2,3,3-trideuterio-4-methylpentan-2-yl]acetamide;N-[(2R)-2,3,3,5,5,5-hexadeuterio-4-methylpentan-2-yl]acetamide;N-(2,3,3,4-tetradeuterio-4-methylpentan-2-yl)acetamide;N-[(2R)-2,3,3-trideuterio-4-methylpentan-2-yl]acetamide;N-[(2R)-5,5,5-trideuterio-4-methylpentan-2-yl]acetamide
CID 163543411
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571
N-[(1S)-1-amino-3-methylbutyl]acetamide
CID 58319717
N-(1-acetamido-2-methylpropyl)acetamide
CID 14691990
4-acetamido-2-ethylpentanoic acid
CID 172972827
(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87294023
(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
(2R)-2,3,3-trideuterio-3-hydroxy-2-(propan-2-ylamino)propanoic acid
CID 153447156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid?
The IUPAC name of (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid (CID 163543432) is (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid is [2H]C([2H])([2H])C([2H])(C)C[C@]([2H])(NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid?
The InChIKey is WXNXCEHXYPACJF-XDDIFYASSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/i1D3,5D,7D/t5?,7-.
What are the key properties of (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid?
(2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid has a molecular weight of 178.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid is sourced from PubChem (CID 163543432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).