2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 289588
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: O=C(O)C(N)CNC(=O)OC(C)(C)C
• Canonical SMILES: NC(C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H16N2O4/c1-8(2,3)14-7(13)10-4-5(9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: ZSJIIZWMJVWKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 2-amino-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-2,3-Diaminopropionic acid

Database IDs

• CAS Number: 159002-17-2
• MDL Number: MFCD00736752
• PubChem SID: 180675119
• PubChem CID: 3664841

CALCULATED PROPERTIES

• Acid pKa: 2.220199
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4997525
• LogD (pH = 7.4): -2.5305116
• Log P: -2.4998813
• Molar Refractivity: 48.5715 cm^3
• Polarizability: 19.523464 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%