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CAS 406681-37-6 N-BOC-(S)-CYCLOPROPYLALANINE BENZYL ESTER molecular structure lightbox
CAS RN: 406681-37-6

N-BOC-(S)-CYCLOPROPYLALANINE BENZYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260214 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS406681-37-6
  • Purity/Analytical Methods: >99.0%
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406681-37-6 / benzyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 406681-37-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
406681-37-6
Multi CAS
Yes
Molecular Formula
C18H25NO4
Molecular Weight
319.400000
Exact Mass
319.178358
InChI
InChI=1S/C18H25NO4/c1-13(16(20)22-12-14-8-6-5-7-9-14)19(15-10-11-15)17(21)23-18(2,3)4/h5-9,13,15H,10-12H2,1-4H3/t13-/m0/s1
InChIKey
KRQPCZKCAZIODC-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.74
TPSA
64.63

LogP / Solubility

WLOGP
3.42
MLOGP
3.03
XLogP3
3.8
Consensus LogP
3.42
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
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)
-2.24

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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