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

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

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Amino acid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
1-cyano-2,3-epithiopropaneN-containing compoundsIsothiocyanatesNot AvailableShow Food Phytochemical
EpithionitrileMiscellaneous phytochemical metabolitesMiscellaneous phytochemical metabolitesNot AvailableShow 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 Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
1-cyano-2,3-epithiopropaneCommon cabbageVegetables, Cabbages PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
1-cyano-2,3-epithiopropane N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteinehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC10H18N2O3S3310.04795597 Detailed Intervention Studies Publications
Epithionitrile N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteineNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18N2O3S3310.04795597 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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