(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-iodophenyl)butanoic acid

• ChemBase ID: 39314
• Molecular Formular: C15H20INO4
• Molecular Mass: 405.22807
• Monoisotopic Mass: 405.04370613
• SMILES: c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)I
• Canonical SMILES: OC(=O)C[C@@H](Cc1ccc(cc1)I)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
• InChIKey: QEKSTALXWONXOD-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-iodophenyl)butanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-4-(4-iodophenyl)butanoic acid
• Synonyms: Boc-(R)-3-amino-4-(4-iodophenyl)-butyric acid; (R)-3-(Boc-amino)-4-(4-iodophenyl)butyric acid; (R)-3-(Boc-氨基)-4-(4-碘苯基)丁酸

Database IDs

• CAS Number: 269396-71-6
• MDL Number: MFCD01860963
• PubChem SID: 161002621
• PubChem CID: 7009804

CALCULATED PROPERTIES

• Acid pKa: 3.7586176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8413084
• LogD (pH = 7.4): 0.3025812
• Log P: 3.5834804
• Molar Refractivity: 87.9761 cm^3
• Polarizability: 34.542194 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 95%