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CAS 1913-12-8 4-tert-Butyl N-[(tert-butoxy)carbonyl]-L-aspartate dicyclohexylamine salt molecular structure lightbox
CAS RN: 1913-12-8

4-tert-Butyl N-[(tert-butoxy)carbonyl]-L-aspartate dicyclohexylamine salt

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260605 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1913-12-8
  • Purity/Analytical Methods: >99.0%
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1913-12-8 / N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

Standard CAS: 1913-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1913-12-8
Multi CAS
No
Molecular Formula
C25H46N2O6
Molecular Weight
470.600000
Exact Mass
470.335587
SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C13H23NO6.C12H23N/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,16,17);11-13H,1-10H2/t8-;/m0./s1
InChIKey
OMYRDWOMNDCKEJ-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
128.14
TPSA
113.96

LogP / Solubility

WLOGP
4.94
MLOGP
4.38
XLogP3
4.94
Consensus LogP
4.75
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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