Dbmtx

ditert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

Also Known As: Dbmtx|Methotrexate dibutyl esters|Methotrexate di-n-butyl ester|Di-tert-butyl N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamate|DITERT-BUTYL 2-[[4-[(2,4-DIAMINOPTERIDIN-6-YL)METHYL-METHYL-AMINO]BENZOYL]AMINO]PENTANEDIOATE|ditert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate|L-Glutamic acid,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, bis(1,1-dimethylethyl) ester

Molecular Formula	C28H38N8O5
Molecular Weight	566.2965 g/mol
LogP	2.2
Topological Polar Surface Area	189.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	12
Rotatable Bonds	13
Exact Mass	566.2965
Monoisotopic Mass	566.2965
Heavy Atoms	41
Complexity	899.0

Chemical Identifiers

CAS Number	86669-33-2
SMILES	CC(C)(C)OC(=O)CCC(C(=O)OC(C)(C)C)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChIKey	PPVHSXJZSPOWMU-UHFFFAOYSA-N