![CAS 1221793-29-8 (2S)-2-(adamantan-1-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1221793-29-8.gif)
CAS RN: 1221793-29-8
(2S)-2-(adamantan-1-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-025171
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: 0.1g, 0.25g, 1g, 5g
- 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 |
|---|---|---|---|---|
| 0.1g | -- | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 1 In Stock | Shenzhen | Inquiry |
| 1g | -- | 1 In Stock | Beijing | Inquiry |
| 5g | -- | 1 In Stock | Beijing | Inquiry |
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1221793-29-8 / (2S)-2-(1-adamantyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
Basic Information
CAS
1221793-29-8
Multi CAS
No
Molecular Formula
C27H29NO4
Molecular Weight
431.500000
Exact Mass
431.209658
SMILES
C1C2CC3CC1CC(C2)(C3)[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C27H29NO4/c29-25(30)24(27-12-16-9-17(13-27)11-18(10-16)14-27)28-26(31)32-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,16-18,23-24H,9-15H2,(H,28,31)(H,29,30)/t16?,17?,18?,24-,27?/m1/s1
InChIKey
YKDNBNMLFPFDRJ-FUVUBJJASA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
120.23
TPSA
75.63
LogP / Solubility
WLOGP
5.19
MLOGP
4.6
XLogP3
5.6
Consensus LogP
5.13
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
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