Identification

PhytoHub ID
PHUB002344
Name
S-(Benzylcarbamothioyl)-L-cysteinylglycine
Systematic Name
2-[[(2R)-2-amino-3-(benzylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
Synonyms
  • BITC-CysGly
  • BITC-cysteinylglycine
CAS Number
62959-31-3
Average Mass
327.42
Monoisotopic Mass
327.071133767
Chemical Formula
C13H17N3O3S2
IUPAC Name
{[(2R)-2-amino-3-{[benzylthio(carbonoimidyl)]sulfanyl}-1-hydroxypropylidene]amino}acetic acid
InChI Key
PBUQVGIZUISGNC-JTQLQIEISA-N
InChI Identifier
InChI=1S/C13H17N3O3S2/c14-10(12(19)15-7-11(17)18)8-21-13(20)16-6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,19)(H,16,20)(H,17,18)/t10-/m0/s1
SMILES
[H][[email protected]](N)(CSC(S)=NCC1=CC=CC=C1)C(O)=NCC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.21e-02 g/l
LogS (ALOGPS)
-4.01
LogP (ALOGPS)
-0.44
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
108.27000000000001
Refractivity
85.85130000000001
Polarizability
33.566346534651984
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.15507339201049
pKa (strongest acidic)
2.876844372168949
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Glucosinolate and isothiocyanate metabolites
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
GlucotropaeolinN-containing compoundsGlucosinolatesNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
GlucotropaeolinGarden cressVegetables, Leaf vegetables PublicationsShow
GlucotropaeolinHorseradishHerbs and Spices PublicationsShow
GlucotropaeolinRadishVegetables, Root vegetables PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucotropaeolin S-(Benzylcarbamothioyl)-L-cysteinylglycinehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC13H17N3O3S2327.071133767 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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