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CAS 110637-43-9 ALLOC-L-PHE-OH DCHA molecular structure lightbox
CAS RN: 110637-43-9

ALLOC-L-PHE-OH DCHA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250213 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS110637-43-9
  • Purity/Analytical Methods: >99.0%
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110637-43-9 / N-cyclohexylcyclohexanamine;(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoic acid

ALOC-L-PHE-OH DCHA | Alloc-L-phe-oh dcha | ALLOC-L-PHE-OHDCHA

Standard CAS: 110637-43-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110637-43-9
Multi CAS
Yes
Molecular Formula
C25H38N2O4
Molecular Weight
430.600000
Exact Mass
430.283158
SMILES
C=CCOC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C13H15NO4.C12H23N/c1-2-8-18-13(17)14-11(12(15)16)9-10-6-4-3-5-7-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-7,11H,1,8-9H2,(H,14,17)(H,15,16);11-13H,1-10H2/t11-;/m0./s1
InChIKey
BUWUDPXYWHZZKS-MERQFXBCSA-N
Synonyms
ALOC-L-PHE-OH DCHA Alloc-L-phe-oh dcha ALLOC-L-PHE-OHDCHA Dicyclohexylamine ((allyloxy)carbonyl)-L-phenylalaninate MFCD04973097

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
123.13
TPSA
87.66

LogP / Solubility

WLOGP
4.84
MLOGP
4.28
XLogP3
4.84
Consensus LogP
4.65
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91

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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