(2S)-2-({[(tert-butoxy)carbonyl]amino}methyl)-4-methylpentanoic acid

• ChemBase ID: 810151
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(=O)([C@@H](CC(C)C)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: CC(C[C@H](C(=O)O)CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H23NO4/c1-8(2)6-9(10(14)15)7-13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: WWKOREWJYZNXDX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(tert-butoxy)carbonyl]amino}methyl)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(tert-butoxycarbonyl)amino]methyl}-4-methylpentanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-4-METHYL-PENTANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.6616483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4044683
• LogD (pH = 7.4): -0.37324864
• Log P: 2.3007772
• Molar Refractivity: 63.9009 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%