N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine
Showing entry for N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine
Identification
- PhytoHub ID
- PHUB002339
- Name
- N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 310.45
- Monoisotopic Mass
- 310.04795597
- Chemical Formula
- C10H18N2O3S3
- IUPAC Name
- (2R)-2-[(1-hydroxyethylidene)amino]-3-({[3-(methylsulfanyl)propyl]thio(carbonoimidyl)}sulfanyl)propanoic acid
- InChI Key
- YFSVKZLSYUUTEW-QMMMGPOBSA-N
- InChI Identifier
InChI=1S/C10H18N2O3S3/c1-7(13)12-8(9(14)15)6-18-10(16)11-4-3-5-17-2/h8H,3-6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1
- SMILES
[H][C@@](CSC(S)=NCCCSC)(N=C(C)O)C(O)=O
- Structure
Structure for N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine
Calculated Properties
- Solubility (ALOGPS)
- 7.06e-02 g/l
- LogS (ALOGPS)
- -3.64
- LogP (ALOGPS)
- 1.38
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 9
- Polar Surface Area
- 82.25
- Refractivity
- 79.7163
- Polarizability
- 32.67825703810081
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 4.736021765842465
- pKa (strongest acidic)
- 3.627418178576798
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Glucosinolate and isothiocyanate metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 1-cyano-2,3-epithiopropane | N-containing compounds | Miscellaneous N-containing compounds | Miscellaneous N-containing compounds | Show Food Phytochemical |
| Epithionitrile | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- N-acyl-alpha amino acids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboximidic acids", "Carboxylic acids", "Cysteine and derivatives", "Dialkylthioethers", "Dithiohemiacetals", "Fatty acids and conjugates", "Hemiacetals", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Carbonyl group", "Carboximidic acid", "Carboximidic acid derivative", "Carboxylic acid", "Cysteine or derivatives", "Dialkylthioether", "Dithiohemiacetal", "Fatty acid", "Hemiacetal", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha-amino acid", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound", "Sulfenyl compound", "Thioether"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found