CAS RN: 2001041-43-4
Fmoc-(S)-3-(4-(tert-butoxycarbonyl)biphenyl-4-yl)-alanine
- Product code: SSC-094186
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
2001041-43-4 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid
Basic Information
CAS
2001041-43-4
Multi CAS
No
Molecular Formula
C35H33NO6
Molecular Weight
563.600000
Exact Mass
563.230788
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C35H33NO6/c1-35(2,3)42-33(39)25-18-16-24(17-19-25)23-14-12-22(13-15-23)20-31(32(37)38)36-34(40)41-21-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-19,30-31H,20-21H2,1-3H3,(H,36,40)(H,37,38)/t31-/m0/s1
InChIKey
BBIIRYWQTZOFQE-HKBQPEDESA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
160.38
TPSA
101.93
LogP / Solubility
WLOGP
6.84
MLOGP
6.07
XLogP3
7.1
Consensus LogP
6.67
Log S (ESOL)
-7.54
Class (ESOL)
Insoluble
Log S (Ali)
-9.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.3
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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