Glycine, N-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-, ethyl ester.
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Glycine, N-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-, ethyl ester. |
| CAS number | 68489-14-5 |
| JECFA number | 1776 |
| Flavouring type | substances |
| FL No. | 16.111 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11615984 |
| IUPAC Name | ethyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]acetate |
| InChI | InChI=1S/C15H27NO3/c1-5-19-14(17)9-16-15(18)13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,16,18)/t11-,12+,13-/m1/s1 |
| InChI Key | GWRCTWAPTXBPHW-FRRDWIJNSA-N |
| Canonical SMILES | CCOC(=O)CNC(=O)C1CC(CCC1C(C)C)C |
| Molecular Formula | C15H27NO3 |
| Wikipedia | N-((ethoxycarbonyl)methyl)-p-menthane-3-carboxamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 269.385 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 315.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A A A A A A H g A Q A A A A D Q D h g A Y C C A L A B A A I A A G Q G A A A A A A A A A A A A I G I A A A C A B I A g C A H A A A A F g C Q A A E Y i M C O g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 55.4 |
| Monoisotopic Mass | 269.199 |
| Exact Mass | 269.199 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9508 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2+ | 0.5470 |
| P-glycoprotein Substrate | Non-substrate | 0.5843 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5281 |
| Non-inhibitor | 0.7124 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8759 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8194 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8496 |
| CYP450 2D6 Substrate | Non-substrate | 0.7966 |
| CYP450 3A4 Substrate | Non-substrate | 0.5329 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6479 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6308 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8082 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5604 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5453 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6465 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9743 |
| Non-inhibitor | 0.8352 | |
| AMES Toxicity | Non AMES toxic | 0.8960 |
| Carcinogens | Non-carcinogens | 0.8383 |
| Fish Toxicity | High FHMT | 0.9116 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9899 |
| Honey Bee Toxicity | Low HBT | 0.6231 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.5293 |
| Carcinogenicity (Three-class) | Non-required | 0.5856 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7901 | LogS |
| Caco-2 Permeability | 1.4076 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6036 | LD50, mol/kg |
| Fish Toxicity | 1.1753 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2153 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Monocyclic monoterpenoid - P-menthane monoterpenoid - Monoterpenoid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
From ClassyFire