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CAS 2776-93-4 2-ACETAMIDO-1-BETA-[L-ASPARTAMIDO]-1,2-DIDEOXY-D-GLUCOSE molecular structure lightbox
CAS RN: 2776-93-4

2-ACETAMIDO-1-BETA-[L-ASPARTAMIDO]-1,2-DIDEOXY-D-GLUCOSE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250602 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2776-93-4
  • Purity/Analytical Methods: >99.0%
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2776-93-4 / 4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid

Standard CAS: 2776-93-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2776-93-4
Multi CAS
Yes
Molecular Formula
C12H21N3O8
Molecular Weight
335.310000
Exact Mass
335.132865
InChI
InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1
InChIKey
YTTRPBWEMMPYSW-HRRFRDKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
7
Molar refractivity
73.74
TPSA
191.44

LogP / Solubility

WLOGP
-4.15
MLOGP
-3.64
XLogP3
-5.7
Consensus LogP
-4.5
Log S (ESOL)
1.09
Class (ESOL)
Highly soluble
Log S (Ali)
0.69
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.89
Class (SILICOS-IT)
Highly 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)
-7.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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