Pemetrexed Impurity 86

CAT: 1299-RM-P132114-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P132114-01Size:10 mg

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CAS Number

15149-61-8

Synonyms

Diethyl ((S) -2-amino-5-ethoxy-5-oxopentanoyl) -L-glutamate

Molecular Formula

C16H28N2O7

Molecular Weight

360.41

Target Alternative Name

Pemetrexed

Product Name Synonym

Diethyl ((S) -2-amino-5-ethoxy-5-oxopentanoyl) -L-glutamate

Chemical Information

Pemetrexed Impurity 86

CAS Number	15149-61-8
PubChem CID	88219117
IUPAC Name	diethyl (2S)-2-[[(2S)-2-amino-5-ethoxy-5-oxopentanoyl]amino]pentanedioate
Molecular Formula	C16H28N2O7
Molecular Weight	360.40
XLogP	0.1
Topological Polar Surface Area	134
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	15
Heavy Atom Count	25
Formal Charge	0
Complexity	454

SMILES

CCOC(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)N

InChI

InChI=1S/C16H28N2O7/c1-4-23-13(19)9-7-11(17)15(21)18-12(16(22)25-6-3)8-10-14(20)24-5-2/h11-12H,4-10,17H2,1-3H3,(H,18,21)/t11-,12-/m0/s1

InChIKey

WQNYYDMPWKMYGU-RYUDHWBXSA-N

Chemical Structure

2D Structure

CAS: 15149-61-8

CID: 88219117

Formula: C16H28N2O7

MW: 360.40

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	360.40
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	15
Exact Mass	360.18965124
Monoisotopic Mass	360.18965124
Topological Polar Surface Area	134 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	454
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-P132066-01	Pemetrexed Impurity 40 (Pemetrexed EP Impurity B Mix Pemetrexed EP Impurity C)
RM-P132117-01	Pemetrexed Impurity 89
RM-P132104-01	Pemetrexed Impurity 77
RM-P132138-01	Pemetrexed Impurity 110
RM-P132035-01	Pemetrexed Impurity 9
RM-P132122-01	Pemetrexed Impurity 94
RM-P132123-01	Pemetrexed Impurity 95
RM-P132124-01	Pemetrexed Impurity 96
RM-P132126-01	Pemetrexed Impurity 98
RM-P132110-01	Pemetrexed Impurity 82