(2S)-3-(4-iodophenyl)-2-formamidopropanoic acid

• ChemBase ID: 92759
• Molecular Formular: C10H10INO3
• Molecular Mass: 319.09577
• Monoisotopic Mass: 318.97054119
• SMILES: O=C(O)[C@@H](NC=O)Cc1ccc(cc1)I
• Canonical SMILES: O=CN[C@H](C(=O)O)Cc1ccc(cc1)I
• InChI: InChI=1S/C10H10INO3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,6,9H,5H2,(H,12,13)(H,14,15)/t9-/m0/s1
• InChIKey: FCLBWSIAKJLFMP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-iodophenyl)-2-formamidopropanoic acid
• IUPAC Traditional name: (2S)-3-(4-iodophenyl)-2-formamidopropanoic acid
• Synonyms: N-Formyl-4-iodo-L-phenylalanine

Database IDs

• MDL Number: MFCD06659491
• PubChem SID: 162079457
• PubChem CID: 26967740

CALCULATED PROPERTIES

• Acid pKa: 2.9370263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7429384
• LogD (pH = 7.4): -1.7049023
• Log P: 1.7767074
• Molar Refractivity: 63.4321 cm^3
• Polarizability: 24.745302 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold