2-amino-3-(oxan-2-ylsulfanyl)propanoic acid

• ChemBase ID: 13884
• Molecular Formular: C8H15NO3S
• Molecular Mass: 205.2746
• Monoisotopic Mass: 205.07726435
• SMILES: C1(SCC(C(=O)O)N)CCCCO1
• Canonical SMILES: OC(=O)C(CSC1CCCCO1)N
• InChI: InChI=1S/C8H15NO3S/c9-6(8(10)11)5-13-7-3-1-2-4-12-7/h6-7H,1-5,9H2,(H,10,11)
• InChIKey: SFKPVKPTXAQDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
• Synonyms: 2-Amino-3-(tetrahydro-pyran-2-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD00619068
• PubChem SID: 160977191
• PubChem CID: 558935

CALCULATED PROPERTIES

• Acid pKa: 2.2928061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8924613
• LogD (pH = 7.4): -1.9001713
• Log P: -1.8925291
• Molar Refractivity: 51.1491 cm^3
• Polarizability: 20.589134 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false