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

• ChemBase ID: 813445
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(8-12(17)18)9-5-4-6-10(16)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
• InChIKey: KLIMLFKCLBBZKH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 499995-79-8

CALCULATED PROPERTIES

• Polarizability: 28.1391 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.209913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7529498
• LogD (pH = 7.4): -0.96862024
• Log P: 2.0623095
• Molar Refractivity: 71.8395 cm^3

PROPERTIES

Product Information

• Purity: 98%