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

• ChemBase ID: 809228
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: [C@@H](C(=O)O)(c1c(cccc1)c1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccccc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21NO4/c1-19(2,3)24-18(23)20-16(17(21)22)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: HENKJZIYGYEJEY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.1005125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.515023
• LogD (pH = 7.4): 0.82965976
• Log P: 3.9282765
• Molar Refractivity: 90.3705 cm^3
• Polarizability: 36.56758 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%