CAS 2862-03-5|N-Acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene-alpha-muramic acid|(2R)-2-{[(4aS,6R,7S,8S,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}prop...

General Information

Structure

Molecular Formula

C₂₅H₂₉NO₈

Molecular Mass

471.49966

Exact Mass

471.18931689

Charge

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

InChIKey

JPPMVSNCFXDOJX-QTQJRBEGSA-N

Canonic Smiles

CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2[C@H]([C@H]1O[C@@H](C(=O)O)C)OC(OC2)c1ccccc1

Isomeric Smiles

O([C@H]1[C@H]([C@@H]([C@H]2[C@@H](O1)COC(O2)c1ccccc1)O[C@@H](C(=O)O)C)NC(=O)C)Cc1ccccc1

Calculated Properties

JChem

Acid pKa

3.5032012

H Acceptors

H Donor

LogD (pH = 5.5)

1.0133623

LogD (pH = 7.4)

-0.37245753

Log P

3.0019784

Molar Refractivity

118.6018

Polarizability

47.653275

Polar Surface Area

112.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N-Acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene-alpha-muramic acid(2R)-{[(4aR,6S,7R,8R,8aS)-7-(Acetylamino)-6-(benzyloxy)-2-phenylperhydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid2-(3-Acetamido-2-benzyl-4,6,O-benzylidene-alpha-D-glucopyranosid-4-yloxy)propanoic acid tech

IUPAC Traditional name

(2R)-2-{[(4aS,6R,7S,8S,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid

IUPAC name

(2R)-2-{[(4aS,6R,7S,8S,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid

Names and Identifiers

Registration numbers

PubChem CID

71299261

PubChem SID

162038357

CAS Number

2862-03-5