![CAS 105816-06-6 D-Phenylalanine, N-[[4-(1-methylethyl)cyclohexyl]carbonyl]-, cis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/105816-06-6.gif)
CAS RN: 105816-06-6
D-Phenylalanine, N-[[4-(1-methylethyl)cyclohexyl]carbonyl]-, cis-
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260319 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS105816-06-6
- Purity/Analytical Methods: >99.0%
105816-06-6 / (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
rac-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoic acid | 2-{[4-(methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid | (2S)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoic acid
Basic Information
CAS
105816-06-6
Multi CAS
Yes
Molecular Formula
C19H27NO3
Molecular Weight
317.400000
Exact Mass
317.199094
SMILES
CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1
InChIKey
OELFLUMRDSZNSF-OFLPRAFFSA-N
Synonyms
rac-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoic acid
2-{[4-(methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
(2S)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoic acid
NCGC00095121-01
SCHEMBL3182738
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
90
TPSA
66.4
LogP / Solubility
WLOGP
3.26
MLOGP
2.88
XLogP3
3.2
Consensus LogP
3.11
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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