(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-tert-butylphenyl)methyl]propanoic acid

• ChemBase ID: 809804
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)C(C)(C)C)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H29NO4/c1-18(2,3)15-9-7-13(8-10-15)11-14(16(21)22)12-20-17(23)24-19(4,5)6/h7-10,14H,11-12H2,1-6H3,(H,20,23)(H,21,22)/t14-/m0/s1
• InChIKey: BTRCYFWSNTWMLA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-tert-butylphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(4-tert-butylphenyl)methyl]propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.689231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3756754
• LogD (pH = 7.4): 1.5978171
• Log P: 4.2480497
• Molar Refractivity: 93.5122 cm^3
• Polarizability: 36.60426 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%