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

• ChemBase ID: 795832
• Molecular Formular: C17H16INO4
• Molecular Mass: 425.21771
• Monoisotopic Mass: 425.012406
• SMILES: C(=O)([C@H](Cc1ccc(cc1)I)NC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)I)OCc1ccccc1
• InChI: InChI=1S/C17H16INO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1
• InChIKey: RLQFURMICGBHLW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid
• Synonyms: (S)-2-(((Benzyloxy)carbonyl)aMino)-3-(4-iodophenyl)propanoic acid

Database IDs

• CAS Number: 220400-04-4

CALCULATED PROPERTIES

• Acid pKa: 3.1185322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8157407
• LogD (pH = 7.4): 0.71045977
• Log P: 4.1691704
• Molar Refractivity: 94.1588 cm^3
• Polarizability: 36.70543 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%