(2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide

• ChemBase ID: 1747
• Molecular Formular: C9H11IN2O2
• Molecular Mass: 306.10031
• Monoisotopic Mass: 305.9865256
• SMILES: c1(ccc(I)cc1)C[C@@H](N)C(=O)NO
• Canonical SMILES: ONC(=O)[C@@H](Cc1ccc(cc1)I)N
• InChI: InChI=1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: AJEPKWPHKPETBM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide
• IUPAC Traditional name: (2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide
• Synonyms: Para-Iodo-D-Phenylalanine Hydroxamic Acid

Database IDs

• PubChem SID: 160965203; 46507696
• PubChem CID: 5288643

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.799604
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8868379
• LogD (pH = 7.4): 0.7329513
• Log P: 0.94732755
• Molar Refractivity: 62.0656 cm^3
• Polarizability: 24.439188 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.17
• LOG S: -3.08
• Solubility (Water): 2.56e-01 g/l

DETAILS

DrugBank - DB01980

Drug information: experimental