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CAS 10597-89-4 N-ACETYLMURAMIC ACID molecular structure lightbox
CAS RN: 10597-89-4

N-ACETYLMURAMIC ACID

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  • Product code: starshine_CAS10597-89-4
  • Purity/Analytical Methods: >99.0%
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10597-89-4 / (2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid

(R)-2-Acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose | Acetylmuramic acid | N-Acetylisomuramic acid

Standard CAS: 10597-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10597-89-4
Multi CAS
Yes
Molecular Formula
C11H19NO8
Molecular Weight
293.270000
Exact Mass
293.111067
SMILES
C[C@H](C(=O)O)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1
InChIKey
SOARVSUSWULNDI-TVVSKHENSA-N
Synonyms
(R)-2-Acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose Acetylmuramic acid N-Acetylisomuramic acid 246FXU111L DTXSID70893663

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.73
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
5
Molar refractivity
64.74
TPSA
153.39

LogP / Solubility

WLOGP
-2.74
MLOGP
-2.4
XLogP3
-2.9
Consensus LogP
-2.68
Log S (ESOL)
0.66
Class (ESOL)
Highly soluble
Log S (Ali)
0.01
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.37
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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