(2S)-2-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-3-[4-(tert-butoxy)phenyl]propanoic acid

• ChemBase ID: 288176
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)O)/N=C(\O)/OC(C)(C)C
• Canonical SMILES: O/C(=N\[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)/OC(C)(C)C
• InChI: InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
• InChIKey: ZEQLLMOXFVKKCN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-3-[4-(tert-butoxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(E)-[tert-butoxy(hydroxy)methylidene]amino]-3-[4-(tert-butoxy)phenyl]propanoic acid
• Synonyms: (S)-3-(4-(tert-Butoxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Database IDs

• CAS Number: 47375-34-8
• MDL Number: MFCD00065598
• PubChem SID: 180673707
• PubChem CID: 7017901

CALCULATED PROPERTIES

• Acid pKa: 3.4090338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.80553573
• LogD (pH = 7.4): -2.2569995
• Log P: 4.252538
• Molar Refractivity: 91.0487 cm^3
• Polarizability: 35.497303 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%