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 | Hong Kong | Inquiry |
1998701-34-0 / benzyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
Basic Information
CAS
1998701-34-0
Multi CAS
No
Molecular Formula
C28H31ClN2O4
Molecular Weight
495.000000
Exact Mass
494.197235
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N.Cl
InChI
InChI=1S/C28H30N2O4.ClH/c29-26(27(31)33-18-20-10-2-1-3-11-20)16-8-9-17-30-28(32)34-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25;/h1-7,10-15,25-26H,8-9,16-19,29H2,(H,30,32);1H/t26-;/m0./s1
InChIKey
BAVCZPZJGNNEFW-SNYZSRNZSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
138.38
TPSA
90.65
LogP / Solubility
WLOGP
5.19
MLOGP
4.6
XLogP3
5.19
Consensus LogP
4.99
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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