![CAS 113132-85-7 13-Oxa-6,7-dithia-2,11-diazapentadecanoic acid, 3,10-dicarboxy-14,14-diMethyl-12-oxo-, 1-(1,1-diMethylethyl) ester, [R-(R*,R*)]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113132-85-7.gif)
CAS RN: 113132-85-7
13-Oxa-6,7-dithia-2,11-diazapentadecanoic acid, 3,10-dicarboxy-14,14-diMethyl-12-oxo-, 1-(1,1-diMethylethyl) ester, [R-(R*,R*)]- (9CI)
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.20260226 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-013315
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 | Shenzhen | Inquiry |
113132-85-7 / (2R)-4-[[(3R)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
4-[[3-Carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid | N,N'-dit-butoxycarbonyl-d,l-homocystine | 2-(tert-butoxycarbonylamino)-4-[[3-(tert-butoxycarbonylamino)-3-carboxy-propyl]disulfanyl]butanoic acid
Basic Information
CAS
113132-85-7
Multi CAS
Yes
Molecular Formula
C18H32N2O8S2
Molecular Weight
468.600000
Exact Mass
468.160008
SMILES
CC(C)(C)OC(=O)N[C@H](CCSSCC[C@H](C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C18H32N2O8S2/c1-17(2,3)27-15(25)19-11(13(21)22)7-9-29-30-10-8-12(14(23)24)20-16(26)28-18(4,5)6/h11-12H,7-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t11-,12-/m1/s1
InChIKey
JXQOESIPFURHKL-VXGBXAGGSA-N
Synonyms
4-[[3-Carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
N,N'-dit-butoxycarbonyl-d,l-homocystine
2-(tert-butoxycarbonylamino)-4-[[3-(tert-butoxycarbonylamino)-3-carboxy-propyl]disulfanyl]butanoic acid
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.78
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
4
Molar refractivity
115.74
TPSA
151.26
LogP / Solubility
WLOGP
3.1
MLOGP
2.76
XLogP3
2.3
Consensus LogP
2.72
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.6
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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