CAS RN: 1998701-13-5
H-D-Asn(Trt)-OtBu·HCl
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260410 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-094096
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1998701-13-5 / tert-butyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
Basic Information
CAS
1998701-13-5
Multi CAS
No
Molecular Formula
C27H31ClN2O3
Molecular Weight
467.000000
Exact Mass
466.202321
SMILES
CC(C)(C)OC(=O)[C@@H](CC(=O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N.Cl
InChI
InChI=1S/C27H30N2O3.ClH/c1-26(2,3)32-25(31)23(28)19-24(30)29-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18,23H,19,28H2,1-3H3,(H,29,30);1H/t23-;/m1./s1
InChIKey
YSGXCQJAUZBHHC-GNAFDRTKSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
133.04
TPSA
81.42
LogP / Solubility
WLOGP
4.58
MLOGP
4.06
XLogP3
4.58
Consensus LogP
4.41
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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