![CAS 161420-87-7 (S)-2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]-4-aminobutanoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/f1225-jpgcontextbwfzdgvyfhjvb3r8mtc0ndv8aw1hz2uvanblz3xoytavadgzlzkxmza2nje4nze2ndyvrjeymjuuanbnfdfjzjjiyzg4oddjn2qwyjk2mjmyogy0otlmztfkodu1ntewztbmndhimdixnjllnznin2nhzdk0mtuymwm0mgm.jpeg)
CAS RN: 161420-87-7
(S)-2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]-4-aminobutanoic Acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250320 | 250mg / 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Guangdong, Hebei | Inquiry |
- Product code: ICTF1225
- Purity/Analytical Methods: >98.0%(T)(HPLC)
161420-87-7 / (2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
Basic Information
CAS
161420-87-7
Multi CAS
No
Molecular Formula
C19H20N2O4
Molecular Weight
340.400000
Exact Mass
340.142307
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCN)C(=O)O
InChI
InChI=1S/C19H20N2O4/c20-10-9-17(18(22)23)21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11,20H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKey
ZZDRDGKSMGGBDI-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
93.3
TPSA
101.65
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
-0.2
Consensus LogP
1.4
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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