CAS RN: 1931129-44-0
(2R,4S)-5-(4-BROMOPHENYL)-4-(BOC-AMINO)-2-METHYLPENTANOIC ACID
- Product code: SSC-090292
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: 0.25g
- Available purity: >95%
- 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 |
|---|---|---|---|---|
| 0.25g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
1931129-44-0 / (2R,4S)-5-(4-bromophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Basic Information
CAS
1931129-44-0
Multi CAS
No
Molecular Formula
C17H24BrNO4
Molecular Weight
386.300000
Exact Mass
385.088870
SMILES
C[C@H](C[C@@H](CC1=CC=C(C=C1)Br)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C17H24BrNO4/c1-11(15(20)21)9-14(19-16(22)23-17(2,3)4)10-12-5-7-13(18)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,19,22)(H,20,21)/t11-,14+/m1/s1
InChIKey
KOHASJYQFMVQSW-RISCZKNCSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
92.42
TPSA
75.63
LogP / Solubility
WLOGP
4
MLOGP
3.54
XLogP3
4.1
Consensus LogP
3.88
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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