5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1H-indole-7-carbonitrile (2R,3R)-2,3-dihydroxybutanedioate

C₂₆H₃₁N₃O₈CAS 239463-85-5513.55 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Ester Nitrile Primary amine Tertiary amine

Properties

Molecular formula: C₂₆H₃₁N₃O₈
Molar mass: 513.55 g/mol
Exact mass: 513.2111 Da
logP: 0.93Crippen estimate
Polar surface area: 194.4 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 10
Stereocentres: R, R, Rin 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

239463-85-5

SMILES

C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

InChIKey

KYUCVOVGODORNE-NUFNRNBZSA-N

InChI

InChI=1S/C22H25N3O2.C4H6O6/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1

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

Work with 5-[(2R)-2-Aminopropyl]-1-[3-(benzoyloxy)propyl]-2,3-dihydro-1H-indole-7-carbonitrile (2R,3R)-2,3-dihydroxybutanedioate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Potassium bitartrate868-14-4Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt (-)-Norepinephrine (+)-bitartrate51-40-1Salt Choline bitartrate87-67-2Salt Potassium tartrate921-53-9Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt

Similar compounds

2-Cyano-D-phenylalanine263396-41-433 % similar L-2-Cyanophenylalanine263396-42-533 % similar Phenylethyl benzoate94-47-333 % similar 3-Amino-2-hydroxy-4-phenylbutanoic acid59554-14-232 % similar Butyl benzoate136-60-732 % similar Pentyl benzoate2049-96-932 % similar 2-Dimethylaminoethyl benzoate2208-05-132 % similar Isoamyl benzoate94-46-232 % similar

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

Elsewhere

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