Zinc(II) (S)-2-(4-(methylamino)benzamido)pentanedioate

C₁₃H₁₄N₂O₅ZnCAS 66104-81-2343.64 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₃H₁₄N₂O₅Zn
Molar mass: 343.64 g/mol
Exact mass: 342.0194 Da
logP: -1.90Crippen estimate
Polar surface area: 121.4 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

66104-81-2

SMILES

CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Zn+2]

InChIKey

HKSAKGRLQPUPIZ-PPHPATTJSA-L

InChI

InChI=1S/C13H16N2O5.Zn/c1-14-9-4-2-8(3-5-9)12(18)15-10(13(19)20)6-7-11(16)17;/h2-5,10,14H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20);/q;+2/p-2/t10-;/m0./s1

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Names and synonyms

1 names

N-[4-(Methylamino)benzoyl]-L-glutamic acid zinc salt

Work with Zinc(II) (S)-2-(4-(methylamino)benzamido)pentanedioate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate2378-95-249 % similar Levomefolate calcium151533-22-146 % similar Calcium mefolinate26560-38-346 % similar Tifolar150399-23-842 % similar Calcium folinate1492-18-842 % similar Calcium levofolinate80433-71-242 % similar Sodium methotrexate7413-34-541 % similar Pemetrexed disodium hemipentahydrate357166-30-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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