ethyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanamido]acetate

• ChemBase ID: 119236
• Molecular Formular: C15H20N2O6
• Molecular Mass: 324.3291
• Monoisotopic Mass: 324.13213637
• SMILES: [C@H](C(=O)NCC(=O)OCC)(NC(=O)OCc1ccccc1)CO
• Canonical SMILES: CCOC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)CO
• InChI: InChI=1S/C15H20N2O6/c1-2-22-13(19)8-16-14(20)12(9-18)17-15(21)23-10-11-6-4-3-5-7-11/h3-7,12,18H,2,8-10H2,1H3,(H,16,20)(H,17,21)/t12-/m0/s1
• InChIKey: ZOONJGSLKPDXCV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanamido]acetate
• IUPAC Traditional name: ethyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxypropanamido]acetate
• Synonyms: (S)-ethyl 2-(2-(((benzyloxy)carbonyl)amino)-3-hydroxypropanamido)acetate

Database IDs

• PubChem SID: 162107433
• PubChem CID: 1742149

CALCULATED PROPERTIES

• Acid pKa: 12.128754
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.065591745
• LogD (pH = 7.4): -0.065598845
• Log P: -0.065591656
• Molar Refractivity: 80.0422 cm^3
• Polarizability: 31.511522 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true