(2S)-4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 39178
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: [C@H](CCOCc1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCOCc1ccccc1
• InChI: InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(14(18)19)9-10-21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: RFDXPGUBDAKLDM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-Hse(Bzl)-OH

Database IDs

• CAS Number: 59408-74-1
• MDL Number: MFCD00270497
• PubChem SID: 161002485
• PubChem CID: 15058464

CALCULATED PROPERTIES

• Acid pKa: 3.9557118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74198955
• LogD (pH = 7.4): -0.88988364
• Log P: 2.2940354
• Molar Refractivity: 81.1432 cm^3
• Polarizability: 31.885212 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false