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CAS 894789-27-6 (2S)-[[N-(tert-Butoxycarbonyl)-N-methyl-L-alanyl]amino](cyclohexyl)ethanoic acid molecular structure lightbox
CAS RN: 894789-27-6

(2S)-[[N-(tert-Butoxycarbonyl)-N-methyl-L-alanyl]amino](cyclohexyl)ethanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS894789-27-6
  • Purity/Analytical Methods: >99.0%
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894789-27-6 / (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid

Standard CAS: 894789-27-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
894789-27-6
Multi CAS
Yes
Molecular Formula
C17H30N2O5
Molecular Weight
342.400000
Exact Mass
342.215472
InChI
InChI=1S/C17H30N2O5/c1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12/h11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22)/t11-,13-/m0/s1
InChIKey
DZNWFBAGRUJPNF-AAEUAGOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
89.6
TPSA
95.94

LogP / Solubility

WLOGP
2.39
MLOGP
2.12
XLogP3
2.9
Consensus LogP
2.47
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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