ethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate

• ChemBase ID: 288075
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: O=C(OCC)[C@H](NC(=O)OC(C)(C)C)CO
• Canonical SMILES: CCOC(=O)[C@H](NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C10H19NO5/c1-5-15-8(13)7(6-12)11-9(14)16-10(2,3)4/h7,12H,5-6H2,1-4H3,(H,11,14)/t7-/m1/s1
• InChIKey: YNMDDOYAIULGRO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: ethyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoate
• Synonyms: (R)-Ethyl 2-((tert-butoxycarbonyl)amino)-3-hydroxypropanoate

Database IDs

• CAS Number: 1146954-88-2
• PubChem SID: 180673606
• PubChem CID: 13819296

CALCULATED PROPERTIES

• Acid pKa: 13.205073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36917812
• LogD (pH = 7.4): 0.36917752
• Log P: 0.36917812
• Molar Refractivity: 56.4317 cm^3
• Polarizability: 22.5569 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%