1,5-di-tert-butyl (2S)-2-[(2S)-2-aminopropanamido]pentanedioate

• ChemBase ID: 159614
• Molecular Formular: C16H30N2O5
• Molecular Mass: 330.4198
• Monoisotopic Mass: 330.21547207
• SMILES: C(OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](N)C)(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](N)C
• InChI: InChI=1S/C16H30N2O5/c1-10(17)13(20)18-11(14(21)23-16(5,6)7)8-9-12(19)22-15(2,3)4/h10-11H,8-9,17H2,1-7H3,(H,18,20)/t10-,11-/m0/s1
• InChIKey: ASHMKWFZVCYOSU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-di-tert-butyl (2S)-2-[(2S)-2-aminopropanamido]pentanedioate
• IUPAC Traditional name: 1,5-di-tert-butyl (2S)-2-[(2S)-2-aminopropanamido]pentanedioate
• Synonyms: L-Alanyl-L-glutamic Acid Bis(1,1-dimethylethyl) Ester; N-L-Alanyl-L-glutamic Acid Bis(1,1-dimethylethyl) Ester; N-L-Alanyl-L-glutamic Acid Bis(tert-butyl) Ester

Database IDs

• CAS Number: 45272-19-3
• PubChem SID: 162253749
• PubChem CID: 53659586

CALCULATED PROPERTIES

• Acid pKa: 12.479047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7225672
• LogD (pH = 7.4): -0.09503256
• Log P: 0.9313264
• Molar Refractivity: 85.7345 cm^3
• Polarizability: 34.51265 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A511010

N-L-Alanyl-L-glutamic Acid Bis(tert-butyl) Ester is a protected amino acid pair used in polypeptide synthesis.