Basic information
- CAS
23127-41-5- Standard SMILES
C=CCSC[C@H](NC(C)=O)C(=O)O- InChIKey
LKRAEHUDIUJBSF-ZETCQYMHSA-N- Molecular formula
- C8H13NO3S
- Average molar mass
- 203.26 g/mol
- Monoisotopic mass
- 203.06161445
Overview
N-acetyl-S-allylcysteine is a N-acyl-L-amino acid.
Names & identifiers
- Preferred name
- N-Acetyl-S-allylcysteine
- IUPAC
- (2R)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid
- English name
- N-acetyl-S-allylcysteine
- Molecular formula
- C8H13NO3S
- Molecular weight
- 203.26
Names & synonyms
N-Acetyl-S-allyl-L-cysteine23127-41-5N-Acetyl-S-allylcysteineRefChem:162665S-Allylmercapturic AcidN-Acetyl-S-2-propen-1-yl-L-cysteineL-Cysteine, N-acetyl-S-2-propen-1-yl-(2R)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid(R)-2-Acetamido-3-(allylthio)propanoic acidL-Cysteine,N-acetyl-S-2-propen-1-yl-starbld0019571s-allyl-mercapturic acid
Show more names
AllylMercapturic AcidL-N-Acetyl-3-(allylthio)alanine
(2R)-2-ACETAMIDO-3-(PROP-2-EN-1-YLSULFANYL)PROPANOIC ACIDS-allyl-N-acetyl cysteineorb1694380SCHEMBL4668975DTXSID20945803CHEBI:189718L-Cysteine, N-acetyl-S-2-propenyl-AKOS030241262
Database identifiers
- CAS
23127-41-5- PubChem CID
- 152467
- DTXSID
DTXSID20945803- ChEBI
CHEBI:189718- Nikkaji
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Melting point
- 120 · 120-122°C
- Boiling point
- 444 · 444.0±45.0 °C(Predicted)
- Density
- 1.191 · 1.191±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.31 · 3.31±0.10(Predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesL-Deoxyalliin , also known as S-allyl-L-cysteine, is a water soluble organosulfur compound derived from garlic that has neuroprotective and antioxidative activities. N-Acetyl-S-allyl-L-cysteine is a principal metabolite of L-deoxyalliin in humans, mice, rats, and dogs. It is readily detected in plasma and urine. The conversion of L-deoxyalliin to N-acetyl-S-allyl-L-cysteine appears to be mediated by a family of flavin-containing monooxygenases.
UsesA component of garlic which
Suppliers19 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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