(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-propylphenyl)acetic acid

• ChemBase ID: 809033
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: [C@H](C(=O)O)(c1ccc(cc1)CCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1ccc(cc1)[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-5-6-11-7-9-12(10-8-11)13(14(18)19)17-15(20)21-16(2,3)4/h7-10,13H,5-6H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1
• InChIKey: MWRFJPYMIWMRME-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-propylphenyl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](4-propylphenyl)acetic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-[4-(METHYLETHYL)PHENYL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.07353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.244583
• LogD (pH = 7.4): 0.56822073
• Log P: 3.68361
• Molar Refractivity: 79.4775 cm^3
• Polarizability: 31.089046 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%