(2S)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}propanoic acid

• ChemBase ID: 288377
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: O=C(O)[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
• InChIKey: CYYRLHUAMWRBHC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• Synonyms: Cbz-Ser(Bzl)-OH

Database IDs

• CAS Number: 20806-43-3
• PubChem SID: 180673908
• PubChem CID: 6993425

CALCULATED PROPERTIES

• Acid pKa: 3.7725344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1758624
• LogD (pH = 7.4): -0.37019178
• Log P: 2.9045892
• Molar Refractivity: 87.0848 cm^3
• Polarizability: 34.089897 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%