(2S)-2-acetamido-3-[3-iodo-4-(4-methoxyphenoxy)phenyl]propanamide

• ChemBase ID: 159328
• Molecular Formular: C18H19IN2O4
• Molecular Mass: 454.25893
• Monoisotopic Mass: 454.0389551
• SMILES: NC(=O)[C@H](Cc1cc(c(cc1)Oc1ccc(cc1)OC)I)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1I)C[C@@H](C(=O)N)NC(=O)C
• InChI: InChI=1S/C18H19IN2O4/c1-11(22)21-16(18(20)23)10-12-3-8-17(15(19)9-12)25-14-6-4-13(24-2)5-7-14/h3-9,16H,10H2,1-2H3,(H2,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: NAZUBNZIPYRLIN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-[3-iodo-4-(4-methoxyphenoxy)phenyl]propanamide
• IUPAC Traditional name: (2S)-2-acetamido-3-[3-iodo-4-(4-methoxyphenoxy)phenyl]propanamide
• Synonyms: (S)-α-(Acetylamino)-3-iodo-4-(4-methoxyphenoxy)benzenepropanamide; N-Acetyl-3-iodo-4-(4-methoxyphenoxy)-L-phenylalanine Amide

Database IDs

• CAS Number: 59302-20-4
• PubChem SID: 162253463
• PubChem CID: 40429739

CALCULATED PROPERTIES

• Acid pKa: 11.389773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.361079
• LogD (pH = 7.4): 2.36104
• Log P: 2.3610795
• Molar Refractivity: 102.4488 cm^3
• Polarizability: 39.959015 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 179-180°C