chempirical

Benzyl N-acetyl-4,6-O-benzylidenemuramic acid

C25H29NO8CAS 74842-55-0471.51 g/mol

Open in Covalent MOL file
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AcetalAmideCarboxylic acidEther

Properties

Molecular formula
C25H29NO8
Molar mass
471.51 g/mol
Exact mass
471.1893 Da
logP
2.41Crippen estimate
Polar surface area
112.6 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
8
Stereocentres
R, R, S, 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
74842-55-0
SMILES
C[C@H](C(=O)O)O[C@H]1[C@H]2[C@@H](COC(O2)C3=CC=CC=C3)OC([C@@H]1NC(=O)C)OCC4=CC=CC=C4
InChIKey
JPPMVSNCFXDOJX-FZJVDLTLSA-N
InChI
InChI=1S/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)/t15-,19-,20-,21-,22-,24?,25?/m1/s1

Weigh it out

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

Work with Benzyl N-acetyl-4,6-O-benzylidenemuramic acid

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-Acetamido-4,6-O-benzylidene-2-deoxy-D-glucopyranose29776-43-059 % similar Phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-α-D-glucopyranoside13343-63-051 % similar (R)-(+)-2-Benzyloxypropionic acid100836-85-947 % similar Fmoc-ser(galnac(ac)3-alpha-D)-oh120173-57-141 % similar Methyl 4,6-O-benzylidene-α-D-glucopyranoside3162-96-741 % similar A-D-Glucopyranoside, methyl 2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-, 6-acetate114869-95-340 % similar Fmoc-thr(galnac(ac)3-alpha-D)-oh116783-35-839 % similar 1-O-Acetyl-2,3,5-tri-O-benzyl-D-ribofuranose58381-23-038 % similar

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

Elsewhere

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