chempirical

P-Nitrophenyl-N-acetyl-β-D-galactosaminide

C14H18N2O8CAS 14948-96-0342.30 g/mol

Open in Covalent MOL file
OHNON+OO−OHOHOHO
AcetalAlcoholEtherNitro

Properties

Molecular formula
C14H18N2O8
Molar mass
342.30 g/mol
Exact mass
342.1063 Da
Melting point
197 °C
logP
-0.24Crippen estimate
Polar surface area
154.9 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
5
Stereocentres
R, S, R, R, Rin SMILES atom order

Identifiers

CAS number
14948-96-0
SMILES
CC(O)=N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey
OMRLTNCLYHKQCK-RKQHYHRCSA-N
InChI
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1

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Names and synonyms

9 names
  • β-D-Galactopyranoside, 4-nitrophenyl 2-(acetylamino)-2-deoxy-
  • Galactopyranoside, p-nitrophenyl 2-acetamido-2-deoxy-, β-D-
  • Galactopyranoside, p-nitrophenyl 2-acetamido-2-deoxy-
  • 4-Nitrophenyl 2-(acetylamino)-2-deoxy-β-D-galactopyranoside
  • p-Nitrophenyl-β-N-acetylgalactosaminide
  • p-Nitrophenyl-β-N-acetyl-D-galactoseaminide
  • p-Nitrophenyl 2-acetamido-2-deoxy-β-D-galactopyranoside
  • p-Nitrophenyl β-N-acetyl-D-galactosaminide
  • p-Nitrophenyl β-D-N-acetylgalactosaminide

Work with P-Nitrophenyl-N-acetyl-β-D-galactosaminide

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

Phenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside10139-04-571 % similar P-Nitrophenyl α-D-mannopyranoside10357-27-467 % similar P-Nitrophenyl β-D-glucopyranoside2492-87-767 % similar P-Nitrophenyl β-D-galactopyranoside3150-24-167 % similar P-Nitrophenyl β-D-mannopyranoside35599-02-167 % similar P-Nitrophenyl α-D-glucopyranoside3767-28-067 % similar P-Nitrophenyl α-D-galactopyranoside7493-95-067 % similar P-Nitrophenyl β-D-lactoside4419-94-761 % similar

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

Same formula

P-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside10139-02-3 P-Nitrophenyl N-acetyl-β-D-glucosaminide3459-18-5

Elsewhere

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