3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanoic acid

• ChemBase ID: 306755
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S1(=O)(=O)CC(N(CCC(=O)O)C)CC1
• Canonical SMILES: OC(=O)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C8H15NO4S/c1-9(4-2-8(10)11)7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: BCZCMHSRGXIZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanoic acid
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanine

Database IDs

• CAS Number: 893729-47-0
• MDL Number: MFCD07440318

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0053663
• LogD (pH = 7.4): -4.2633047
• Log P: -4.004413
• Molar Refractivity: 51.3231 cm^3
• Polarizability: 21.066273 Å^3
• Polar Surface Area: 74.68 Å^2