(2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid

• ChemBase ID: 4582
• Molecular Formular: C13H16IO6P
• Molecular Mass: 426.140771
• Monoisotopic Mass: 425.97292286
• SMILES: O=C(O)CC[C@@H](C(=O)O)C[P@@](=O)(O)Cc1ccc(cc1)I
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O
• InChI: InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
• InChIKey: PPTCQJLGUKWAEP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid
• IUPAC Traditional name: (2S)-2-{[hydroxy(4-iodophenyl)methylphosphoryl]methyl}pentanedioic acid
• Synonyms: (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID

Database IDs

• PubChem SID: 99443399; 160968014
• PubChem CID: 6102781

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8249744
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6322358
• LogD (pH = 7.4): -7.004905
• Log P: 1.6077
• Molar Refractivity: 85.1339 cm^3
• Polarizability: 33.483253 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -2.71
• Solubility (Water): 8.27e-01 g/l

DETAILS

DrugBank - DB06928

Drug information: experimental