(2S,3S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylpentanoic acid

• ChemBase ID: 288842
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: CC[C@H](C)[C@H](N(C(=O)OCc1ccccc1)C)C(=O)O
• Canonical SMILES: CC[C@@H]([C@H](N(C(=O)OCc1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C15H21NO4/c1-4-11(2)13(14(17)18)16(3)15(19)20-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,17,18)/t11-,13-/m0/s1
• InChIKey: QUMDFJSXQJTNDA-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-methylpentanoic acid
• Synonyms: Z-N-Me-Ile-OH ?

Database IDs

• CAS Number: 42417-66-3
• MDL Number: MFCD00235876
• PubChem SID: 180674373
• PubChem CID: 7019518

CALCULATED PROPERTIES

• Acid pKa: 4.015248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6447915
• LogD (pH = 7.4): -0.010619344
• Log P: 3.1396394
• Molar Refractivity: 74.6706 cm^3
• Polarizability: 29.329823 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%