![CAS 1174340-49-8 N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1174340-49-8.gif)
CAS RN: 1174340-49-8
N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260614 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1174340-49-8
- Purity/Analytical Methods: >99.0%
1174340-49-8 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-2-amino-1,2-diphenylethyl]carbamothioylamino]oxan-2-yl]methyl acetate
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(3-((1R,2R)-2-amino-1,2-diphenylethyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyl triacetate | N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-N'-(2,3,4,6-tetra-O-acetyl-|A-D-glucopyranosyl)thiourea | Thiourea, N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-
Basic Information
CAS
1174340-49-8
Multi CAS
Yes
Molecular Formula
C29H35N3O9S
Molecular Weight
601.700000
Exact Mass
601.209401
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C29H35N3O9S/c1-16(33)37-15-22-25(38-17(2)34)26(39-18(3)35)27(40-19(4)36)28(41-22)32-29(42)31-24(21-13-9-6-10-14-21)23(30)20-11-7-5-8-12-20/h5-14,22-28H,15,30H2,1-4H3,(H2,31,32,42)/t22-,23-,24-,25-,26+,27-,28-/m1/s1
InChIKey
KEPQTRHFZVSCLX-XWSJMMAPSA-N
Synonyms
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(3-((1R,2R)-2-amino-1,2-diphenylethyl)thioureido)tetrahydro-2H-pyran-3,4,5-triyl triacetate
N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-N'-(2,3,4,6-tetra-O-acetyl-|A-D-glucopyranosyl)thiourea
Thiourea, N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-
MFCD32670836
CS-0104092
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
3
Molar refractivity
153.38
TPSA
164.51
LogP / Solubility
WLOGP
1.97
MLOGP
1.79
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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