(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid

• ChemBase ID: 39010
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1c(ccc(c1)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)Oc1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H23NO6/c1-20(2,3)27-19(25)21-17(18(23)24)12-13-4-8-15(9-5-13)26-16-10-6-14(22)7-11-16/h4-11,17,22H,12H2,1-3H3,(H,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: RUQLVQSODALTBB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
• Synonyms: Boc-L-thyronine

Database IDs

• MDL Number: MFCD02682294
• PubChem SID: 161002317
• PubChem CID: 46737397

CALCULATED PROPERTIES

• Acid pKa: 3.50862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7830212
• LogD (pH = 7.4): 0.39146256
• Log P: 3.7664342
• Molar Refractivity: 98.211 cm^3
• Polarizability: 38.437607 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false