CAS RN: 1998701-21-5
(R)-2-Amino-4-oxo-4-(tritylamino)butanoic acid hydrate
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.20251113 | 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1998701-21-5
- Purity/Analytical Methods: >99.0%
1998701-21-5 / (2R)-2-amino-4-oxo-4-(tritylamino)butanoic acid;hydrate
Basic Information
CAS
1998701-21-5
Multi CAS
No
Molecular Formula
C23H24N2O4
Molecular Weight
392.400000
Exact Mass
392.173607
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)C[C@H](C(=O)O)N.O
InChI
InChI=1S/C23H22N2O3.H2O/c24-20(22(27)28)16-21(26)25-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15,20H,16,24H2,(H,25,26)(H,27,28);1H2/t20-;/m1./s1
InChIKey
LGSZZNPDVYLXAC-VEIFNGETSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
111.19
TPSA
123.92
LogP / Solubility
WLOGP
2.07
MLOGP
1.85
XLogP3
2.07
Consensus LogP
2
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-3.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1998705-64-8 L-Alanine, N-[[P(S),2’R]-2-amino-2′-deoxy-2′-fluoro-N,2′-dimethyl-P-phenyl-5′-adenylyl]-, 1-methylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1998705-64-8.gif)
