trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid

C16H25NO5S — CID 129469761

IUPACtrans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(NC(=O)[C@@H]2CC23CCS(=O)(=O)CC3)CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H25NO5S/c1-15(5-3-2-4-11(15)14(19)20)17-13(18)12-10-16(12)6-8-23(21,22)9-7-16/h11-12H,2-10H2,1H3,(H,17,18)(H,19,20)/t11-,12+,15+/m1/s1
InChIKeyJUYGTKBBCVANLA-XUJVJEKNSA-N
MW343.45 g/mol
LogP1.35
Rot. Bonds3

About trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 129469761) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID129469761
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Nametrans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(NC(=O)[C@@H]2CC23CCS(=O)(=O)CC3)CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H25NO5S/c1-15(5-3-2-4-11(15)14(19)20)17-13(18)12-10-16(12)6-8-23(21,22)9-7-16/h11-12H,2-10H2,1H3,(H,17,18)(H,19,20)/t11-,12+,15+/m1/s1
InChIKeyJUYGTKBBCVANLA-XUJVJEKNSA-N
XLogP1.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
2-methyl-2-[(2-methylcyclopentene-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545600
2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546386
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
trans-(1R,2R)-2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 129467699
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136
2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546085
2-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 120546470
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid (CID 129469761) is trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid is C[C@]1(NC(=O)[C@@H]2CC23CCS(=O)(=O)CC3)CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is JUYGTKBBCVANLA-XUJVJEKNSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-15(5-3-2-4-11(15)14(19)20)17-13(18)12-10-16(12)6-8-23(21,22)9-7-16/h11-12H,2-10H2,1H3,(H,17,18)(H,19,20)/t11-,12+,15+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(2R)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 129469761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).