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

• ChemBase ID: 809028
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)CC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCc1ccc(cc1)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-5-10-6-8-11(9-7-10)12(13(17)18)16-14(19)20-15(2,3)4/h6-9,12H,5H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: HDIGAVNEABASRS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.0266356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7551148
• LogD (pH = 7.4): 0.09544769
• Log P: 3.2390413
• Molar Refractivity: 74.8765 cm^3
• Polarizability: 29.25365 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%