CAS RN: 87081-54-7
THREO-(2RS)-3-ACETYLAMINO-2-HYDROXY-4-OXO-4-PHENYLBUTYRIC 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.20250226 | 5g / 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS87081-54-7
- Purity/Analytical Methods: >99.0%
87081-54-7 / 3-acetamido-2-hydroxy-4-oxo-4-phenylbutanoic acid
Basic Information
CAS
87081-54-7
Multi CAS
Yes
Molecular Formula
C12H13NO5
Molecular Weight
251.230000
Exact Mass
251.079373
InChI
InChI=1S/C12H13NO5/c1-7(14)13-9(11(16)12(17)18)10(15)8-5-3-2-4-6-8/h2-6,9,11,16H,1H3,(H,13,14)(H,17,18)/t9-,11+/m1/s1
InChIKey
JRVRHJSMHHKUKE-KOLCDFICSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.02
TPSA
103.7
LogP / Solubility
WLOGP
-0.18
MLOGP
-0.15
XLogP3
-0.1
Consensus LogP
-0.14
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
mulberrofuran G
- CAS RN: 87085-00-5
- Product Code: starshine_CAS87085-00-5
- Purity/Analytical method: >99.0%
-
-
2-Propenoic acid, 3-[3-(trifluoroMethyl)phenyl]-, Methyl ester
- CAS RN: 87087-35-2
- Product Code: starshine_CAS87087-35-2
- Purity/Analytical method: >99.0%
-
Cyclohexanecarboxylic acid, 3-aMino-, Methyl ester
- CAS RN: 87091-29-0
- Product Code: SSC-196620
-
“1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)-“
- CAS RN: 87095-86-1
- Product Code: starshine_CAS87095-86-1
- Purity/Analytical method: >99.0%
-
Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)-
- CAS RN: 87099-71-6
- Product Code: starshine_CAS87099-71-6
- Purity/Analytical method: >99.0%
![CAS 87087-35-2 2-Propenoic acid, 3-[3-(trifluoroMethyl)phenyl]-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87087-35-2.gif)
![CAS 87099-71-6 Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87099-71-6.gif)