methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 287554
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C15H21NO4/c1-11(2)9-13(14(17)19-3)16-15(18)20-10-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
• InChIKey: TXGKPHCJHIILKF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• Synonyms: (S)-Methyl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate

Database IDs

• CAS Number: 51021-87-5
• MDL Number: MFCD03424106
• PubChem SID: 180673085
• PubChem CID: 2063832

CALCULATED PROPERTIES

• Acid pKa: 13.490536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9839036
• LogD (pH = 7.4): 2.9839034
• Log P: 2.9839036
• Molar Refractivity: 74.62 cm^3
• Polarizability: 29.57797 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%