(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid

C8H15NO3 — CID 163543418

IUPAC(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid
SMILES[2H]N(C(C)=O)[C@]([2H])(C(=O)O)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H]
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/i1D3,4D2,5D,7D/hD/t5?,7-
InChIKeyWXNXCEHXYPACJF-IRBAZKDFSA-N
MW181.26 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid

(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid (PubChem CID 163543418) has the molecular formula C8H15NO3 and a molecular weight of 181.26 g/mol. Its IUPAC name is (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid
PubChem CID163543418
Molecular FormulaC8H15NO3
Molecular Weight181.26 g/mol
Exact Mass181.16
IUPAC Name(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid
SMILES[2H]N(C(C)=O)[C@]([2H])(C(=O)O)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H]
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/i1D3,4D2,5D,7D/hD/t5?,7-
InChIKeyWXNXCEHXYPACJF-IRBAZKDFSA-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 ≤ 500181.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid
CID 163543432
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)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87294023
(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 88532736
(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571
(2R)-2,3,3-trideuterio-3-hydroxy-2-(propan-2-ylamino)propanoic acid
CID 153447156
2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid
CID 102504700
2-(methylamino)acetaldehyde;2-methylpropanoic acid
CID 23463592
3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid
CID 163322441
2-methylpropanoic acid
CID 173073412
2,3,3,3-tetradeuterio-2-methylpropan-1-ol
CID 161454304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid (CID 163543418) is (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid is [2H]N(C(C)=O)[C@]([2H])(C(=O)O)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H].
What is the InChIKey of (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid?
The InChIKey is WXNXCEHXYPACJF-IRBAZKDFSA-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/i1D3,4D2,5D,7D/hD/t5?,7-.
What are the key properties of (2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid?
(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid has a molecular weight of 181.26 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-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid is sourced from PubChem (CID 163543418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).