2-{[(tert-butoxy)carbonyl][(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2H5)phenylpropyl]amino}acetic acid

• ChemBase ID: 162530
• Molecular Formular: C21H32N2O6
• Molecular Mass: 408.48858
• Monoisotopic Mass: 408.22603675
• SMILES: c1(C[C@@H](CN(CC(=O)O)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccccc1
• Canonical SMILES: OC(=O)CN(C(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O6/c1-20(2,3)28-18(26)22-16(12-15-10-8-7-9-11-15)13-23(14-17(24)25)19(27)29-21(4,5)6/h7-11,16H,12-14H2,1-6H3,(H,22,26)(H,24,25)/t16-/m0/s1
• InChIKey: BGBLTXIOYFGHND-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl][(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(^2H₅)phenylpropyl]amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(^2H₅)phenylpropyl]amino]acetic acid
• Synonyms: (2S)-N-Boc-N’-Boc-amino-3-(phenyl-d5)propylglycine; (2S)-N-(2-Boc-amino-3-phenyl-d5-propyl) Boc-glycine

Database IDs

• CAS Number: 1217601-60-9
• PubChem SID: 162256665
• PubChem CID: 71314147

CALCULATED PROPERTIES

• Acid pKa: 3.7230453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5597714
• LogD (pH = 7.4): 0.040271383
• Log P: 3.3363128
• Molar Refractivity: 107.6337 cm^3
• Polarizability: 42.33968 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 47-48°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B621117

A labelled intermediate of UFP112.