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 | Shenzhen | Inquiry |
1381787-76-3 / (2S)-3-[4-(2-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
1381787-76-3
Multi CAS
No
Molecular Formula
C30H24ClNO4
Molecular Weight
498.000000
Exact Mass
497.139386
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)C5=CC=CC=C5Cl)C(=O)O
InChI
InChI=1S/C30H24ClNO4/c31-27-12-6-5-7-21(27)20-15-13-19(14-16-20)17-28(29(33)34)32-30(35)36-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-16,26,28H,17-18H2,(H,32,35)(H,33,34)/t28-/m0/s1
InChIKey
WYGRUJUYUOLUCE-NDEPHWFRSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
140.22
TPSA
75.63
LogP / Solubility
WLOGP
6.54
MLOGP
5.79
XLogP3
6.9
Consensus LogP
6.41
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
Customers Also Viewed
-
![CAS 1381790-25-5 L-Phenylalanine, 4-(3,5-diMethyl-4-isoxazolyl)-N-[(9H-fluoren-9-ylMethoxy)carbonyl]- molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
L-Phenylalanine, 4-(3,5-diMethyl-4-isoxazolyl)-N-[(9H-fluoren-9-ylMethoxy)carbonyl]-
- CAS RN: 1381790-25-5
- Product Code: SSC-048116
-
(R)-2-(Piperidin-3-yl)isoindoline-1,3-dione hydrochloride
- CAS RN: 1381795-31-8
- Product Code: SSC-048117
-
L-Phenylalanine, 4-cyclohexyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
- CAS RN: 1381801-21-3
- Product Code: SSC-048119
-
-
-
![CAS 1381790-25-5 L-Phenylalanine, 4-(3,5-diMethyl-4-isoxazolyl)-N-[(9H-fluoren-9-ylMethoxy)carbonyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1381790-25-5.gif)
![CAS 1381801-21-3 L-Phenylalanine, 4-cyclohexyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1381801-21-3.gif)
