1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as ureides. These are compounds containing an ureide group with the general structure R1-CO-NH-CO-N(R)2R3, formally derived by the acylation of urea.

Ureides

Organic compounds

Organic acids and derivatives

Organic carbonic acids and derivatives

Ureas

Calculated Property

kind Value Source
logP -0.5 ALOGPS
logS -1.8 ALOGPS
Water Solubility 4.87e+00 g/l ALOGPS
logP -0.54 ChemAxon
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 ChemAxon
Traditional IUPAC Name chromophore (thr-leu-gly) ChemAxon
Molecular Weight 271.3128 ChemAxon
Monoisotopic Weight 271.153206175 ChemAxon
SMILES CC(C)CC1=N[C@](O)([C@H](N)[C@H](C)O)N(CC=O)C1=O ChemAxon
Molecular Formula C12H21N3O4 ChemAxon
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 ChemAxon
InChIKey InChIKey=WOCXRZLDLXIZRL-MKPLZMMCSA-N ChemAxon
Polar Surface Area (PSA) 116.22 ChemAxon
Refractivity 68.94 ChemAxon
Polarizability 27.95 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 10.08 ChemAxon
pKa (strongest basic) 7.36 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon