N-Acetyl-S-(2-carboxypropyl) cysteine
precursor
Showing entry for N-Acetyl-S-(2-carboxypropyl) cysteine
Identification
- PhytoHub ID
- PHUB001854
- Name
- N-Acetyl-S-(2-carboxypropyl) cysteine
- Systematic Name
- Not Available
- Synonyms
- 3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
- CPMA
- NACPC
- CAS Number
- 73614-35-4
- Average Mass
- 249.28
- Monoisotopic Mass
- 249.067093761
- Chemical Formula
- C9H15NO5S
- IUPAC Name
- 3-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-methylpropanoic acid
- InChI Key
- NCVHUCCOTCVUCB-MSZQBOFLSA-N
- InChI Identifier
InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m0/s1
- SMILES
[H]N([C@@H](CSCC(C)C(O)=O)C(O)=O)C(C)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.56e+00 g/l
- LogS (ALOGPS)
- -1.84
- LogP (ALOGPS)
- 0.31
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- 103.69999999999999
- Refractivity
- 57.72610000000001
- Polarizability
- 24.25560615098232
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -1.9963921913893667
- pKa (strongest acidic)
- 3.5747009760631343
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Miscellaneous phytochemical metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Garlic sulphur-containing compounds | Miscellaneous phytochemicals | Not Available | Not Available | Show Food Phytochemical |
Onion sulphur-containing compounds | Not Available | 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-L-alpha-amino acids
- Alternative Parent Names
- ["Acetamides", "Branched fatty acids", "Carbonyl compounds", "Carboxylic acids", "Cysteine and derivatives", "Dialkylthioethers", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetamide", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cysteine or derivatives", "Dialkylthioether", "Dicarboxylic acid or derivatives", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "N-acyl-l-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Secondary carboxylic acid amide", "Sulfenyl compound", "Thioether"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Common cabbage | Vegetables, Cabbages | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Garlic sulphur-containing compounds | N-Acetyl-S-(2-carboxypropyl) cysteine | human | urine | Not Available | Not Available | Not Available | Not Available | C9H15NO5S | 249.067093761 | Publications | |||
Onion sulphur-containing compounds | N-Acetyl-S-(2-carboxypropyl) cysteine | human | urine | Not Available | Not Available | Not Available | Not Available | C9H15NO5S | 249.067093761 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|