CAS RN: 120205-48-3
(3R,4S,5S)-tert-butyl 3-Methoxy-5-Methyl-4-(MethylaMino)heptanoate hydroc hloride
- Product code: SSC-021048
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
120205-48-3 / tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
(3r,4s,5s)-tert-butyl 3-methoxy-5-methyl-4-(methylamino)heptanoate hydrochloride | (3R,4S,5S)-tert-butyl 3-methoxy-5-methyl-4-(methylamino)heptanoate hydroc hloride | MFCD19688575
Basic Information
CAS
120205-48-3
Multi CAS
Yes
Molecular Formula
C14H30ClNO3
Molecular Weight
295.840000
Exact Mass
295.191422
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)NC.Cl
InChI
InChI=1S/C14H29NO3.ClH/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5;/h10-11,13,15H,8-9H2,1-7H3;1H/t10-,11+,13-;/m0./s1
InChIKey
JRXGCIIOQALIMZ-LWEGJDAASA-N
Synonyms
(3r,4s,5s)-tert-butyl 3-methoxy-5-methyl-4-(methylamino)heptanoate hydrochloride
(3R,4S,5S)-tert-butyl 3-methoxy-5-methyl-4-(methylamino)heptanoate hydroc hloride
MFCD19688575
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate hydrochloride
Monomethyl auristatin E intermediate-1
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.81
TPSA
47.56
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.79
Consensus LogP
2.68
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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