chempirical

Mitiglinide calcium

C38H48CaN2O6CAS 145525-41-3668.89 g/mol

Open in Covalent MOL file
O−OONO−OONCa2+
AmideCarboxylic acid

Properties

Molecular formula
C38H48CaN2O6
Molar mass
668.89 g/mol
Exact mass
668.3138 Da
Melting point
175–183 °C
logP
2.59Crippen estimate
Polar surface area
57.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5
Stereocentres
S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
145525-41-3
SMILES
[O-]C(=O)[C@H](CC(=O)N1C[C@@H]2CCCC[C@@H]2C1)Cc1ccccc1.[O-]C(=O)[C@H](CC(=O)N1C[C@@H]2CCCC[C@@H]2C1)Cc1ccccc1.[Ca+2]
InChIKey
KWKIVJHIPMALGE-VNMUXGFYSA-N
InChI
InChI=1S/C19H25NO3.Ca/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/t15-,16+,17-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt (2:1), (αS,3aR,7aS)-
  • 2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt, [2(S)-cis]-
  • 2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, calcium salt, (αS,3aR,7aS)-
  • KAD 1229
  • S 21403
  • (S)-2-Benzyl-4-oxo-4-(cis-perhydroisoindol-2-yl)butyric acid calcium salt
  • Glufast

Work with Mitiglinide calcium

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

2-Benzylcyclohexanone946-33-842 % similar 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-840 % similar Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-338 % similar Calcium 2-ethylhexanoate136-51-634 % similar Loxoprofen sodium80382-23-633 % similar Benzylsuccinic acid36092-42-933 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-933 % similar Benzylsuccinic acid884-33-333 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook