(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid

C20H36O5S — CID 58519809

IUPAC(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C(CC(=O)C[C@H](C(=O)O)C(C)(C)C)(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C20H36O5S/c1-18(2,3)16(17(22)23)12-15(21)13-20(10-8-7-9-11-20)14-26(24,25)19(4,5)6/h16H,7-14H2,1-6H3,(H,22,23)/t16-/m1/s1/i7D2,8D2,9D2,10D2,11D2
InChIKeyGASRMUDHHQMMEA-VAFAGQPXSA-N
MW398.63 g/mol
LogP4.25
Rot. Bonds7

About (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid

(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid (PubChem CID 58519809) has the molecular formula C20H36O5S and a molecular weight of 398.63 g/mol. Its IUPAC name is (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid
PubChem CID58519809
Molecular FormulaC20H36O5S
Molecular Weight398.63 g/mol
Exact Mass398.29
IUPAC Name(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C(CC(=O)C[C@H](C(=O)O)C(C)(C)C)(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C20H36O5S/c1-18(2,3)16(17(22)23)12-15(21)13-20(10-8-7-9-11-20)14-26(24,25)19(4,5)6/h16H,7-14H2,1-6H3,(H,22,23)/t16-/m1/s1/i7D2,8D2,9D2,10D2,11D2
InChIKeyGASRMUDHHQMMEA-VAFAGQPXSA-N
XLogP4.25
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(7-Carboxy-6,6-dimethylheptyl)sulfinyl-3,3-dimethyloctanoic acid
CID 18752553
9-(8-Carboxy-6,6-dimethyloctyl)sulfinyl-4,4-dimethylnonanoic acid
CID 18752575
2,2-Di(octan-3-yl)-3-sulfobutanedioic acid
CID 20447195
2,2-Di(heptan-2-yl)-3-sulfobutanedioic acid
CID 21183338
8-Methylsulfonyl-11-(1-hydroxycyclohexyl)undecanoic acid
CID 21317647
(S)-alpha-[(tert-butylsulphonyl)methyl]cyclohexanepropionic acid
CID 22879414
1-(Tert-butylsulfonylmethyl)cyclohexanecarboxylic acid
CID 46856332
2,2,3,3,4,4-Hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylic acid
CID 58519789
1-(Tert-butylsulfonylmethyl)-2,2,3,3,4,4-hexadeuteriocyclohexane-1-carboxylic acid
CID 58519799
1-(Tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexane-1-carboxylic acid
CID 58519802
1-(Tert-butylsulfonylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 58814870
1-(Ethylsulfonylmethyl)cyclohexane-1-carboxylic acid
CID 58815047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid?
The IUPAC name of (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid (CID 58519809) is (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid.
What is the SMILES notation for (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid?
The canonical SMILES for (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C(CC(=O)C[C@H](C(=O)O)C(C)(C)C)(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid?
The InChIKey is GASRMUDHHQMMEA-VAFAGQPXSA-N. The full InChI is InChI=1S/C20H36O5S/c1-18(2,3)16(17(22)23)12-15(21)13-20(10-8-7-9-11-20)14-26(24,25)19(4,5)6/h16H,7-14H2,1-6H3,(H,22,23)/t16-/m1/s1/i7D2,8D2,9D2,10D2,11D2.
What are the key properties of (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid?
(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid has a molecular weight of 398.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoic acid is sourced from PubChem (CID 58519809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).