2-[(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid

• ChemBase ID: 30267
• Molecular Formular: C8H15NO5S
• Molecular Mass: 237.2734
• Monoisotopic Mass: 237.06709359
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)
• InChIKey: BSZFUFJEQWHURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid
• IUPAC Traditional name: 2-[(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]butanoic acid
• Synonyms: 2-(4-Hydroxy-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-butyric acid

Database IDs

• MDL Number: MFCD03038464
• PubChem SID: 160993574
• PubChem CID: 2772249

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 1.240638
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.0040455
• LogD (pH = 7.4): -4.035471
• Log P: -4.003802
• Molar Refractivity: 51.0304 cm^3
• Polarizability: 21.756826 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false