(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-methylphenyl)acetic acid

• ChemBase ID: 809024
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-9-5-7-10(8-6-9)11(12(16)17)15-13(18)19-14(2,3)4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)/t11-/m0/s1
• InChIKey: SNDBWQDZODFRCK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-methylphenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](4-methylphenyl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(4-METHYLPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9814298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.267154
• LogD (pH = 7.4): -0.37515187
• Log P: 2.7944727
• Molar Refractivity: 70.2755 cm^3
• Polarizability: 27.420198 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%