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

• ChemBase ID: 809283
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: C(=O)([C@H](Cc1c(cccc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1O
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(12(17)18)8-9-6-4-5-7-11(9)16/h4-7,10,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
• InChIKey: TYSXAMSICCTNAT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-hydroxyphenyl)propanoic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-(2-HYDROXYPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 119660-45-6

CALCULATED PROPERTIES

• Acid pKa: 3.7797565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5443389
• LogD (pH = 7.4): -1.0101333
• Log P: 2.2661471
• Molar Refractivity: 71.9702 cm^3
• Polarizability: 28.141579 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%