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CAS 47592-74-5 BOC-LYS(2-BROMO-Z)-OH molecular structure lightbox
CAS RN: 47592-74-5

BOC-LYS(2-BROMO-Z)-OH

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Batchno.20260409 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS47592-74-5
  • Purity/Analytical Methods: >99.0%
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47592-74-5 / 6-[(2-bromophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

Standard CAS: 47592-74-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
47592-74-5
Multi CAS
Yes
Molecular Formula
BC19H27O6Rn2
Molecular Weight
459.300000
Exact Mass
458.105250
InChI
InChI=1S/C19H27BrN2O6/c1-19(2,3)28-18(26)22-15(16(23)24)10-6-7-11-21-17(25)27-12-13-8-4-5-9-14(13)20/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m0/s1
InChIKey
IBYVEZVZHJKJOU-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
106.97
TPSA
113.96

LogP / Solubility

WLOGP
3.82
MLOGP
3.4
XLogP3
3.5
Consensus LogP
3.57
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
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)
-2.81

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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