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

• ChemBase ID: 10814
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S1(=O)(=O)CC(NC(C(=O)O)C(C)C)CC1
• Canonical SMILES: CC(C(C(=O)O)NC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)
• InChIKey: RBOIPJZEHYCNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-3-methylbutanoic acid
• Synonyms: 2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl-amino)-3-methylbutyric acid

Database IDs

• MDL Number: MFCD00649166
• PubChem SID: 160974121
• PubChem CID: 2857846

CALCULATED PROPERTIES

• Acid pKa: 1.4504982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.949599
• LogD (pH = 7.4): -2.9560535
• Log P: -2.9496117
• Molar Refractivity: 54.8185 cm^3
• Polarizability: 22.888134 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false