![CAS 1012341-56-8 (2R,4R)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1012341-56-8.gif)
CAS RN: 1012341-56-8
(2R,4R)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic 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.20251112 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1012341-56-8
- Purity/Analytical Methods: >99.0%
1012341-56-8 / (2R,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
(2R,4R)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid | (2R,4R)-5-([1,1'-Biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic acid | (2R,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
Basic Information
CAS
1012341-56-8
Multi CAS
Yes
Molecular Formula
C23H29NO4
Molecular Weight
383.500000
Exact Mass
383.209658
SMILES
C[C@H](C[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20-/m1/s1
InChIKey
YNELJETWNMPEEH-OXQOHEQNSA-N
Synonyms
(2R,4R)-5-(Biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid
(2R,4R)-5-([1,1'-Biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic acid
(2R,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
[1,1'-Biphenyl]-4-pentanoic acid, gamma-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-methyl-, (alphaR,gammaR)-
Sacubitril Impurity 5
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
110.16
TPSA
75.63
LogP / Solubility
WLOGP
4.9
MLOGP
4.33
XLogP3
5
Consensus LogP
4.74
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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