2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]acetic acid

• ChemBase ID: 2326
• Molecular Formular: C13H14I2N2O5
• Molecular Mass: 532.0696
• Monoisotopic Mass: 531.89921756
• SMILES: CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1
• InChIKey: SXRYVFRVDCDPKH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]acetic acid
• Synonyms: N-Alpha-Acetyl-3,5-Diiodotyrosylglycine

Database IDs

• PubChem SID: 46507272; 160965778
• PubChem CID: 447701

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5432882
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.516288
• LogD (pH = 7.4): -2.5388384
• Log P: 1.345502
• Molar Refractivity: 96.0695 cm^3
• Polarizability: 37.710438 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.56
• LOG S: -3.54
• Solubility (Water): 1.53e-01 g/l

DETAILS

DrugBank - DB02598

Drug information: experimental