2-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]-4-methylpentanoic acid

• ChemBase ID: 16757
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: S1(=O)(=O)CC(NC(C(=O)O)CC(C)C)CC1
• Canonical SMILES: CC(CC(C(=O)O)NC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)
• InChIKey: TVGAJMRKHDUNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]-4-methylpentanoic acid; 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]-4-methylpentanoic acid; 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-4-methylpentanoic acid
• Synonyms: 2-((1,1-dioxidotetrahydrothiophen-3-yl)amino)-4-methylpentanoic acid; N-(1,1-dioxidotetrahydro-3-thienyl)leucine; 2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-4-methyl-pentanoic acid

Database IDs

• CAS Number: 792893-05-1
• MDL Number: MFCD00449173
• PubChem SID: 160980064
• PubChem CID: 2772258

CALCULATED PROPERTIES

• Acid pKa: 1.5470738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5827553
• LogD (pH = 7.4): -2.590312
• Log P: -2.5827754
• Molar Refractivity: 59.4965 cm^3
• Polarizability: 24.713001 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