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

• ChemBase ID: 38966
• Molecular Formular: C14H18INO4
• Molecular Mass: 391.20149
• Monoisotopic Mass: 391.02805606
• SMILES: c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)I
• InChI: InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: MPTBEGFNTNOLNZ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 273221-75-3
• MDL Number: MFCD01860644
• PubChem SID: 161002273
• PubChem CID: 11728885

CALCULATED PROPERTIES

• Acid pKa: 3.1971009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.218641
• LogD (pH = 7.4): 0.05270474
• Log P: 3.498657
• Molar Refractivity: 83.3518 cm^3
• Polarizability: 32.73249 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%