chempirical

(S)-(+)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine

C15H11N3O7CAS 90761-62-9345.27 g/mol

Open in Covalent MOL file
OHOHNON+OO−N+OO−
AmideCarboxylic acidNitro

Properties

Molecular formula
C15H11N3O7
Molar mass
345.27 g/mol
Exact mass
345.0597 Da
logP
2.06Crippen estimate
Polar surface area
152.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6
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
90761-62-9
SMILES
C1=CC=C(C=C1)[C@@H](C(=O)O)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChIKey
MIVUDAUOXJDARR-ZDUSSCGKSA-N
InChI
InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m0/s1

Weigh it out

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Work with (S)-(+)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine

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.

(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine74927-72-3Enantiomer

Similar compounds

(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine69632-32-267 % similar N-(4-Nitrobenzoyl)-L-glutamic acid6758-40-347 % similar 3,5-Dinitrobenzoic acid99-34-346 % similar Z-Phg-oh53990-33-343 % similar 2-(4-Nitrophenyl)propionic acid19910-33-943 % similar N-(4-Nitrophenyl)benzamide3393-96-243 % similar 3,5-Dinitrobenzamide121-81-343 % similar 5-Nitroisophthalic acid618-88-243 % similar

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

Elsewhere

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