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

• ChemBase ID: 10819
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: S1(=O)(=O)CC(CC1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)
• InChIKey: IKVXZBQFTASZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]propanoic acid; 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]propanoic acid; 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]propanoic acid
• Synonyms: 3-(2-Carboxyethyl)laminotetrahydrothiophene-1,1-dioxide; N-(1,1-Dioxidotetrahydro-3-thienyl)-beta-alanine; N-(1,1-Dioxidotetrahydro-3-thienyl)-beta-alanine hydrochloride

Database IDs

• CAS Number: 247109-39-3
• MDL Number: MFCD00456685; MFCD00456686
• PubChem SID: 160974126
• PubChem CID: 3098775

CALCULATED PROPERTIES

• Acid pKa: 2.9993207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.169871
• LogD (pH = 7.4): -4.184696
• Log P: -4.169543
• Molar Refractivity: 46.0284 cm^3
• Polarizability: 19.248074 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.043; -1.137

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl