(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

C56H117N7O9 — CID 163543411

IUPAC(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
SMILES[2H]C(C)(C)C([2H])([2H])C([2H])(C)NC(C)=O.[2H]C([2H])(C(C)C)[C@@]([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)C([2H])([2H])[C@@]([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)C[C@@H](C)NC(C)=O.[2H]N(C(C)=O)[C@]([2H])(C(=O)O)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H].[2H]N(C(C)=O)[C@]([2H])(C)C([2H])([2H])C(C)C.[2H]N(C(C)=O)[C@]([2H])(C)C([2H])([2H])C(C)C([2H])([2H])[2H]
InChIInChI=1S/C8H15NO3.6C8H17NO/c1-5(2)4-7(8(11)12)9-6(3)10;6*1-6(2)5-7(3)9-8(4)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12);6*6-7H,5H2,1-4H3,(H,9,10)/t6*7-;/m011111./s1/i1D3,4D2,5D,7D;2*1D3,5D2,7D;2*5D2,7D;1D3;5D2,6D,7D/hD3/t5?,7-;2*6?,7-;2m;6?,7-;
InChIKeyFCZYKVUVFGCMHT-GVWTVYFUSA-N
MW1067.81 g/mol
LogP9.96
Rot. Bonds26

About (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

(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 (PubChem CID 163543411) has the molecular formula C56H117N7O9 and a molecular weight of 1067.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163543411
Molecular FormulaC56H117N7O9
Molecular Weight1067.81 g/mol
Exact Mass1067.11
IUPAC Name(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
SMILES[2H]C(C)(C)C([2H])([2H])C([2H])(C)NC(C)=O.[2H]C([2H])(C(C)C)[C@@]([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)C([2H])([2H])[C@@]([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)C[C@@H](C)NC(C)=O.[2H]N(C(C)=O)[C@]([2H])(C(=O)O)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H].[2H]N(C(C)=O)[C@]([2H])(C)C([2H])([2H])C(C)C.[2H]N(C(C)=O)[C@]([2H])(C)C([2H])([2H])C(C)C([2H])([2H])[2H]
InChIInChI=1S/C8H15NO3.6C8H17NO/c1-5(2)4-7(8(11)12)9-6(3)10;6*1-6(2)5-7(3)9-8(4)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12);6*6-7H,5H2,1-4H3,(H,9,10)/t6*7-;/m011111./s1/i1D3,4D2,5D,7D;2*1D3,5D2,7D;2*5D2,7D;1D3;5D2,6D,7D/hD3/t5?,7-;2*6?,7-;2m;6?,7-;
InChIKeyFCZYKVUVFGCMHT-GVWTVYFUSA-N
XLogP9.96
TPSA241.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.81
LogP ≤ 59.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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-acetamido-2,4,5,5,5-pentadeuterio-4-methylpentanoic acid
CID 163543432
ethane;formic acid;N-(4-methylpentan-2-yl)acetamide
CID 144674968
(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
4-acetamido-2-ethylpentanoic acid
CID 172972827
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
tris(3,3-dideuterio-2,4-dimethylpentane);pentakis(2,4-dimethylpentane);1,1,1,2,3,3-hexadeuterio-2,4-dimethylpentane;1,1,1,2,3,3-hexadeuterio-4-methyl-2-(trideuteriomethyl)pentane;methane;1,1,1-trideuterio-2,4-dimethylpentane;2,3,3-trideuterio-2,4-dimethylpentane;tris(2,2,4-trimethylpentane)
CID 157461144
N-[(2R)-1-(methylamino)propan-2-yl]acetamide
CID 88935703
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653

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;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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C(C)(C)C([2H])([2H])C([2H])(C)NC(C)=O.[2H]C([2H])(C(C)C)[C@@]([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)C([2H])([2H])[C@@]([2H])(C)NC(C)=O.[2H]C([2H])([2H])C(C)C[C@@H](C)NC(C)=O.[2H]N(C(C)=O)[C@]([2H])(C(=O)O)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H].[2H]N(C(C)=O)[C@]([2H])(C)C([2H])([2H])C(C)C.[2H]N(C(C)=O)[C@]([2H])(C)C([2H])([2H])C(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;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?
The InChIKey is FCZYKVUVFGCMHT-GVWTVYFUSA-N. The full InChI is InChI=1S/C8H15NO3.6C8H17NO/c1-5(2)4-7(8(11)12)9-6(3)10;6*1-6(2)5-7(3)9-8(4)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12);6*6-7H,5H2,1-4H3,(H,9,10)/t6*7-;/m011111./s1/i1D3,4D2,5D,7D;2*1D3,5D2,7D;2*5D2,7D;1D3;5D2,6D,7D/hD3/t5?,7-;2*6?,7-;2m;6?,7-;.
What are the key properties of (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?
(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 has a molecular weight of 1067.81 g/mol, XLogP of 9.96, 26 rotatable bonds, 8 hydrogen bond donors, and 8 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;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 is sourced from PubChem (CID 163543411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).