(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-hydroxyphenyl)propanoic acid

• ChemBase ID: 813444
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: C(=O)(C[C@@H](c1c(cccc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(8-12(17)18)9-6-4-5-7-11(9)16/h4-7,10,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
• InChIKey: KWISQTDJMMIQCM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(2-hydroxyphenyl)propanoic acid
• Synonyms: BOC-(S)-3-AMINO-3-(2-HYDROXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 499995-78-7

CALCULATED PROPERTIES

• Acid pKa: 4.2120514
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.75494146
• LogD (pH = 7.4): -0.9696704
• Log P: 2.0623095
• Molar Refractivity: 71.8395 cm^3
• Polarizability: 28.139322 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%