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

• ChemBase ID: 30268
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S1(=O)(=O)CC(NC(C(=O)O)CCC)CC1
• Canonical SMILES: CCCC(C(=O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H17NO4S/c1-2-3-8(9(11)12)10-7-4-5-15(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
• InChIKey: UEPXVYQJUZUWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03038516
• PubChem SID: 160993575
• PubChem CID: 2772252

CALCULATED PROPERTIES

• Acid pKa: 1.4558438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8698428
• LogD (pH = 7.4): -2.878388
• Log P: -2.8698375
• Molar Refractivity: 54.9479 cm^3
• Polarizability: 22.888134 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false