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Methotrexate Impurity 76

CAT: 1299-RM-M202476-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M202476-01Size:10 mg
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CAS Number
57963-63-0
Synonyms
Diethyl (4-hydroxybenzoyl) -L-glutamate
Molecular Formula
C16H21NO6
Molecular Weight
323.35
Target Alternative Name
Methotrexate
Product Name Synonym
Diethyl (4-hydroxybenzoyl) -L-glutamate

Chemical Information

diethyl (4-hydroxybenzoyl)-L-glutamate
CAS Number57963-63-0
PubChem CID54226042
IUPAC Namediethyl (2S)-2-[(4-hydroxybenzoyl)amino]pentanedioate
Molecular FormulaC16H21NO6
Molecular Weight323.34
XLogP1.7
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count23
Formal Charge0
Complexity403
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C16H21NO6/c1-3-22-14(19)10-9-13(16(21)23-4-2)17-15(20)11-5-7-12(18)8-6-11/h5-8,13,18H,3-4,9-10H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKey
QFXWYXFNNKEAHM-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of diethyl (4-hydroxybenzoyl)-L-glutamate
CAS: 57963-63-0
CID: 54226042
Formula: C16H21NO6
MW: 323.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight323.34
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass323.13688739
Monoisotopic Mass323.13688739
Topological Polar Surface Area102 Ų
Heavy Atom Count23
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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