2-[(2R)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde

• ChemBase ID: 2221
• Molecular Formular: C12H21N3O4
• Molecular Mass: 271.31284
• Monoisotopic Mass: 271.15320617
• SMILES: CC(C)CC1=NC(O)([C@H](N)[C@H](C)O)N(CC=O)C1=O
• Canonical SMILES: O=CCN1C(=O)C(=NC1(O)[C@@H]([C@@H](O)C)N)CC(C)C
• InChI: InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12+/m0/s1
• InChIKey: WOCXRZLDLXIZRL-MKPLZMMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde
• IUPAC Traditional name: @chromophore (thr-leu-gly)
• Synonyms: 1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)

Database IDs

• PubChem SID: 46507037; 160965674
• PubChem CID: 46936404

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083194
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.395914
• LogD (pH = 7.4): -0.8401311
• Log P: -0.5440354
• Molar Refractivity: 68.9443 cm^3
• Polarizability: 26.966167 Å^3
• Polar Surface Area: 116.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.5
• LOG S: -1.75
• Solubility (Water): 4.87e+00 g/l

DETAILS

DrugBank - DB02488

Drug information: experimental