methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 796581
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)([C@H](C)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H17NO4/c1-6(7(11)13-5)10-8(12)14-9(2,3)4/h6H,1-5H3,(H,10,12)/t6-/m0/s1
• InChIKey: GJDICGOCZGRDFM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: (S)-Methyl 2-((tert-butoxycarbonyl)aMino)propanoate

Database IDs

• CAS Number: 28875-17-4

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.468555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0592802
• LogD (pH = 7.4): 1.0592798
• Log P: 1.0592802
• Molar Refractivity: 50.1394 cm^3
• Polarizability: 20.054482 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Purity: 97%