2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid

• ChemBase ID: 105785
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: NC(CS(=O)CC=C)C(=O)O
• Canonical SMILES: NC(C(=O)O)CS(=O)CC=C
• InChI: InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
• InChIKey: XUHLIQGRKRUKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid
• IUPAC Traditional name: allin
• Synonyms: 3-(2-Propenylsulfinyl)alanine; ALLIIN

Database IDs

• CAS Number: 556-27-4
• EC Number: 209-118-9
• PubChem SID: 162093855
• PubChem CID: 121922

CALCULATED PROPERTIES

• Acid pKa: 1.8372514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7407596
• LogD (pH = 7.4): -3.7753744
• Log P: -3.7406127
• Molar Refractivity: 43.7226 cm^3
• Polarizability: 17.255266 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02194125

(3-(2-Propenylsulfinyl)alanine)