CAS RN: 10382-52-2
N-2-Nitrophenylsulfenyl-L-isoleucine Dicyclohexylammonium Salt
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260131 | 250mg | In stock | Shanghai | Inquiry |
- Product code: SSC-005420
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
10382-52-2 / N-cyclohexylcyclohexanamine;(2S,3S)-3-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
Nps-Ile-OH.DCHA | DTXSID80659934 | N-Cyclohexylcyclohexanaminium (2S,3S)-3-methyl-2-{[(2-nitrophenyl)sulfanyl]amino}pentanoate
Basic Information
CAS
10382-52-2
Multi CAS
Yes
Molecular Formula
C24H39N3O4S
Molecular Weight
465.700000
Exact Mass
465.266128
SMILES
CC[C@H](C)[C@@H](C(=O)O)NSC1=CC=CC=C1[N+](=O)[O-].C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C12H16N2O4S.C12H23N/c1-3-8(2)11(12(15)16)13-19-10-7-5-4-6-9(10)14(17)18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,11,13H,3H2,1-2H3,(H,15,16);11-13H,1-10H2/t8-,11-;/m0./s1
InChIKey
IBYYSIWLIRUKII-RWHJDYSMSA-N
Synonyms
Nps-Ile-OH.DCHA
DTXSID80659934
N-Cyclohexylcyclohexanaminium (2S,3S)-3-methyl-2-{[(2-nitrophenyl)sulfanyl]amino}pentanoate
N-Nps-L-isoleucine Dicyclohexylammonium Salt
N0240
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
129.85
TPSA
104.5
LogP / Solubility
WLOGP
5.93
MLOGP
5.25
XLogP3
5.93
Consensus LogP
5.7
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
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
Yes
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
