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

• ChemBase ID: 38413
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: N(C(=O)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30N2O5/c1-27(2,3)35-26(34)29-23(25(32)33)19-24(31)30-28(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t23-/m1/s1
• InChIKey: PYGOCFDOBSXROC-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(triphenylmethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(triphenylmethylcarbamoyl)propanoic acid
• Synonyms: N-Alpha-t-Boc-N-beta-trityl-D-asparagine

Database IDs

• MDL Number: MFCD00153300
• PubChem SID: 161001720
• PubChem CID: 29926880

CALCULATED PROPERTIES

• Acid pKa: 3.8808422
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2210968
• LogD (pH = 7.4): 1.6218756
• Log P: 4.8452625
• Molar Refractivity: 133.1748 cm^3
• Polarizability: 51.538883 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false