(2R)-2-{[(tert-butoxy)carbonyl]amino}butanedioic acid

• ChemBase ID: 796807
• Molecular Formular: C9H15NO6
• Molecular Mass: 233.2185
• Monoisotopic Mass: 233.08993721
• SMILES: N([C@H](CC(=O)O)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m1/s1
• InChIKey: KAJBMCZQVSQJDE-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}butanedioic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]butanedioic acid
• Synonyms: Boc-D-Aspartic acid

Database IDs

• CAS Number: 62396-48-9

CALCULATED PROPERTIES

• Acid pKa: 3.6127024
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9101578
• LogD (pH = 7.4): -4.9665995
• Log P: 0.27157417
• Molar Refractivity: 51.4057 cm^3
• Polarizability: 20.511183 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%