(2S)-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]-3-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]propanoic acid

• ChemBase ID: 293562
• Molecular Formular: C16H22N2O6
• Molecular Mass: 338.35568
• Monoisotopic Mass: 338.14778643
• SMILES: CC(C)(C)O/C(=N/C[C@@H](C(=O)O)/N=C(\O)/OCc1ccccc1)/O
• Canonical SMILES: O/C(=N\[C@H](C(=O)O)C/N=C(/OC(C)(C)C)\O)/OCc1ccccc1
• InChI: InChI=1S/C16H22N2O6/c1-16(2,3)24-14(21)17-9-12(13(19)20)18-15(22)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
• InChIKey: WJKGPJRAGHSOLM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]-3-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]propanoic acid
• IUPAC Traditional name: (2S)-2-[(E)-[(benzyloxy)(hydroxy)methylidene]amino]-3-[(E)-[tert-butoxy(hydroxy)methylidene]amino]propanoic acid
• Synonyms: (S)-2-N-Cbz-3-N-Boc-propanoic acid

Database IDs

• CAS Number: 16947-84-5
• MDL Number: MFCD00237342
• PubChem SID: 180679093
• PubChem CID: 2756240

CALCULATED PROPERTIES

• Acid pKa: 0.77829105
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8513548
• LogD (pH = 7.4): -6.3306656
• Log P: 2.6365278
• Molar Refractivity: 85.8327 cm^3
• Polarizability: 33.25494 Å^3
• Polar Surface Area: 120.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%