2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid

• ChemBase ID: 105685
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: NC(CSCC=C)C(=O)O
• Canonical SMILES: NC(C(=O)O)CSCC=C
• InChI: InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
• InChIKey: ZFAHNWWNDFHPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid
• Synonyms: S-Allyl-L-cysteine; L-DEOXYALLIIN

Database IDs

• CAS Number: 21593-77-1
• PubChem SID: 162093642
• PubChem CID: 98280

CALCULATED PROPERTIES

• Acid pKa: 2.5273228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7770348
• LogD (pH = 7.4): -1.784013
• Log P: -1.7769768
• Molar Refractivity: 42.0865 cm^3
• Polarizability: 16.65701 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02193749

(S-Allyl-L-cysteine)