(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

• ChemBase ID: 1906
• Molecular Formular: C18H30N8O6S
• Molecular Mass: 486.5458
• Monoisotopic Mass: 486.20090172
• SMILES: CCNc1nc(NC(C)C)nc(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)n1
• Canonical SMILES: CCNc1nc(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)nc(n1)NC(C)C
• InChI: InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11+/m0/s1
• InChIKey: WDLCRTLULMGVMR-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: @atrazine glutathione conjugate
• Synonyms: Atrazine Glutathione Conjugate

Database IDs

• PubChem SID: 46506861; 160965361
• PubChem CID: 46936311

CALCULATED PROPERTIES

JChem

• Acid pKa: -7.9071245
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -6.2908707
• LogD (pH = 7.4): -6.539266
• Log P: -6.0180464
• Molar Refractivity: 124.2963 cm^3
• Polarizability: 45.87202 Å^3
• Polar Surface Area: 221.55 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.5
• LOG S: -3.41
• Solubility (Water): 1.89e-01 g/l

DETAILS

DrugBank - DB02146

Drug information: experimental