CAS RN: 1313054-84-0
(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(benzyloxy)butanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251129 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1313054-84-0
- Purity/Analytical Methods: >99.0%
1313054-84-0 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxybutanoic acid
Basic Information
CAS
1313054-84-0
Multi CAS
No
Molecular Formula
C26H25NO5
Molecular Weight
431.500000
Exact Mass
431.173273
SMILES
C1=CC=C(C=C1)COC[C@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C26H25NO5/c28-25(29)14-19(16-31-15-18-8-2-1-3-9-18)27-26(30)32-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,27,30)(H,28,29)/t19-/m0/s1
InChIKey
OMMNYBSSWUOTET-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
120.34
TPSA
84.86
LogP / Solubility
WLOGP
4.59
MLOGP
4.06
XLogP3
4
Consensus LogP
4.22
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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