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

• ChemBase ID: 293278
• Molecular Formular: C8H17NO5
• Molecular Mass: 207.22428
• Monoisotopic Mass: 207.11067265
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.O
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)OC(C)(C)C.O
• InChI: InChI=1S/C8H15NO4.H2O/c1-5(6(10)11)9-7(12)13-8(2,3)4;/h5H,1-4H3,(H,9,12)(H,10,11);1H2/t5-;/m1./s1
• InChIKey: XIJLMTUFLBSNOT-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid hydrate
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]propanoic acid hydrate
• Synonyms: (R)-2-((tert-Butoxycarbonyl)amino)propanoic acid hydrate

Database IDs

• PubChem SID: 180678809
• PubChem CID: 18607318

CALCULATED PROPERTIES

• Acid pKa: 3.9908156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6049154
• LogD (pH = 7.4): -2.2509282
• Log P: 0.91338605
• Molar Refractivity: 45.3703 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%