2-amino-4-(ethanesulfonyl)butanoic acid

• ChemBase ID: 110264
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: CCS(=O)(=O)CCC(N)C(=O)O
• Canonical SMILES: CCS(=O)(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C6H13NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChIKey: JUPFRFWQYLQKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(ethanesulfonyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(ethanesulfonyl)butanoic acid
• Synonyms: DL-ETHIONINE SULFONE

Database IDs

• CAS Number: 103364-66-5
• PubChem SID: 162095758
• PubChem CID: 5240418

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.9692702
• Log P: -3.948979
• Molar Refractivity: 43.7607 cm^3
• Polarizability: 18.13286 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.6856939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.949041

DETAILS

MP Biomedicals - 05214310

MP Biomedicals Rare Chemical collection