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CAS 137255-40-4 Nω-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-Nα-(tert-butoxycarbonyl)-L-asparagine molecular structure lightbox
CAS RN: 137255-40-4

Nω-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-Nα-(tert-butoxycarbonyl)-L-asparagine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251111 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTA1614
  • Purity/Analytical Methods: >96.0%(HPLC)
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137255-40-4 / (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

Standard CAS: 137255-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137255-40-4
Multi CAS
No
Molecular Formula
C17H29N3O10
Molecular Weight
435.400000
Exact Mass
435.185294
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CO)O)O
InChI
InChI=1S/C17H29N3O10/c1-7(22)18-11-13(25)12(24)9(6-21)29-14(11)20-10(23)5-8(15(26)27)19-16(28)30-17(2,3)4/h8-9,11-14,21,24-25H,5-6H2,1-4H3,(H,18,22)(H,19,28)(H,20,23)(H,26,27)/t8-,9+,11+,12+,13+,14+/m0/s1
InChIKey
YVKMLCHQJOPFTE-WBXKCMFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.76
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
7
Molar refractivity
98.92
TPSA
203.75

LogP / Solubility

WLOGP
-2.59
MLOGP
-2.25
XLogP3
-2.3
Consensus LogP
-2.38
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.21

Drug-likeness / Medicinal Chemistry

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

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