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

• ChemBase ID: 39005
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1cc(c(cc1)CC(C(=O)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(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)
• InChIKey: TYSXAMSICCTNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(2-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(2-hydroxyphenyl)propanoic acid
• Synonyms: Boc-DL-o-tyrosine

Database IDs

• CAS Number: 203569-04-4
• MDL Number: MFCD02682299
• PubChem SID: 161002312
• PubChem CID: 46737395

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false