![CAS 1013997-51-7 (2S)-3-(decyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1013997-51-7.gif)
CAS RN: 1013997-51-7
(2S)-3-(decyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250926 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1013997-51-7
- Purity/Analytical Methods: >99.0%
1013997-51-7 / 3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]propanoic acid
3-[(2S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl]propanoic acid | 3-((2S)-1-(((9H-fluoren-9-yl)methoxy)carbonyl)pyrrolidin-2-yl)propanoic acid | RefChem:488352
Basic Information
CAS
1013997-51-7
Multi CAS
Yes
Molecular Formula
C22H23NO4
Molecular Weight
365.400000
Exact Mass
365.162708
SMILES
C1C[C@H](N(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)CCC(=O)O
InChI
InChI=1S/C22H23NO4/c24-21(25)12-11-15-6-5-13-23(15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11-14H2,(H,24,25)/t15-/m0/s1
InChIKey
IFUWGSCZSKIAIA-HNNXBMFYSA-N
Synonyms
3-[(2S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl]propanoic acid
3-((2S)-1-(((9H-fluoren-9-yl)methoxy)carbonyl)pyrrolidin-2-yl)propanoic acid
RefChem:488352
984-896-7
(S)-3-(1-Fmoc-pyrrolidin-2-yl)-propionic acid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.67
TPSA
66.84
LogP / Solubility
WLOGP
4.26
MLOGP
3.77
XLogP3
3.7
Consensus LogP
3.91
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.92
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
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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