2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]propanoic acid

• ChemBase ID: 12477
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: C1C(CS(=O)(=O)C1)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C7H13NO4S/c1-5(7(9)10)8-6-2-3-13(11,12)4-6/h5-6,8H,2-4H2,1H3,(H,9,10)
• InChIKey: RIBCAVCPRSRWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]propanoic acid; 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]propanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]propanoic acid; 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]propanoic acid
• Synonyms: 2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl-amino)-propionic acid; N-(1,1-Dioxidotetrahydro-3-thienyl)alanine hydrochloride; N-(1,1-Dioxidotetrahydro-3-thienyl)alanine

Database IDs

• CAS Number: 247109-40-6
• MDL Number: MFCD00456687; MFCD00570484
• PubChem SID: 160975784
• PubChem CID: 2772238

CALCULATED PROPERTIES

• Acid pKa: 1.2391208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8369756
• LogD (pH = 7.4): -3.851223
• Log P: -3.8368914
• Molar Refractivity: 45.8229 cm^3
• Polarizability: 19.248074 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.331; -0.763

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl