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

• ChemBase ID: 38967
• Molecular Formular: C14H18INO5
• Molecular Mass: 407.20089
• Monoisotopic Mass: 407.02297068
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)I)O
• InChI: InChI=1S/C14H18INO5/c1-14(2,3)21-13(20)16-10(12(18)19)7-8-4-5-11(17)9(15)6-8/h4-6,10,17H,7H2,1-3H3,(H,16,20)(H,18,19)/t10-/m0/s1
• InChIKey: VQTPRGZNDPHKOU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3-iodophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
• Synonyms: Boc-3-iodo-L-tyrosine

Database IDs

• CAS Number: 71400-63-0
• MDL Number: MFCD01632008
• PubChem SID: 161002274
• PubChem CID: 15545208

CALCULATED PROPERTIES

• Acid pKa: 3.0063915
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.73776907
• LogD (pH = 7.4): -0.32228196
• Log P: 3.1950915
• Molar Refractivity: 85.3327 cm^3
• Polarizability: 33.435863 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