benzyl N-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]carbamate

• ChemBase ID: 290861
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: O=C(OCc1ccccc1)N[C@@H](C(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O3/c1-10(2)12(13(17)15-3)16-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)(H,16,18)/t12-/m0/s1
• InChIKey: JSROABAQPZBWPX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]carbamate
• Synonyms: (S)-Benzyl (3-methyl-1-(methylamino)-1-oxobutan-2-yl)carbamate

Database IDs

• CAS Number: 128647-50-7
• PubChem SID: 180676392
• PubChem CID: 14632635

CALCULATED PROPERTIES

• Acid pKa: 13.649377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8881282
• LogD (pH = 7.4): 1.888128
• Log P: 1.8881282
• Molar Refractivity: 71.8918 cm^3
• Polarizability: 28.175226 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%