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

• ChemBase ID: 813506
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: C(=O)([C@H](Cc1cc(ccc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)O
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-5-4-6-10(16)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
• InChIKey: FABANBOJFXYSHH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90819-30-0

CALCULATED PROPERTIES

• Acid pKa: 3.7785206
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.54315734
• LogD (pH = 7.4): -1.0096924
• Log P: 2.2661471
• Molar Refractivity: 71.9702 cm^3
• Polarizability: 28.141449 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%