CAS RN: 1334509-86-2
(S)-2-(((9H-fluoren-9-yl)Methoxy)carbonylaMino)-3-(1-Methyl-1H-indol-3-yl)propanoic acid
- Product code: SSC-040219
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 3 In Stock | Shanghai | Inquiry |
| 10g | >97% | 3 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 2 In Stock | Shanghai | Inquiry |
| 100g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1334509-86-2 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
Basic Information
CAS
1334509-86-2
Multi CAS
No
Molecular Formula
C27H24N2O4
Molecular Weight
440.500000
Exact Mass
440.173607
SMILES
CN1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C27H24N2O4/c1-29-15-17(18-8-6-7-13-25(18)29)14-24(26(30)31)28-27(32)33-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-13,15,23-24H,14,16H2,1H3,(H,28,32)(H,30,31)/t24-/m0/s1
InChIKey
GDPXIUSEXJJUGT-DEOSSOPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
126.25
TPSA
80.56
LogP / Solubility
WLOGP
4.71
MLOGP
4.18
XLogP3
4.7
Consensus LogP
4.53
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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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