(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-methylphenyl)acetic acid

• ChemBase ID: 813514
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [C@H](C(=O)O)(c1cc(ccc1)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-9-6-5-7-10(8-9)11(12(16)17)15-13(18)19-14(2,3)4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: KLVVTGRHRBWUAO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-methylphenyl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](3-methylphenyl)acetic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(3-METHYLPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9818857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.267592
• LogD (pH = 7.4): -0.3748951
• Log P: 2.7944727
• Molar Refractivity: 70.2755 cm^3
• Polarizability: 27.420242 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%