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CAS 135592-13-1 BOC-PEN(TRT)-OH molecular structure lightbox
CAS RN: 135592-13-1

BOC-PEN(TRT)-OH

  • Product code: SSC-044100
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 135592-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry

135592-13-1 / (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoic acid

Standard CAS: 135592-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135592-13-1
Multi CAS
No
Molecular Formula
C29H33NO4S
Molecular Weight
491.600000
Exact Mass
491.213030
SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)SC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C29H33NO4S/c1-27(2,3)34-26(33)30-24(25(31)32)28(4,5)35-29(21-15-9-6-10-16-21,22-17-11-7-12-18-22)23-19-13-8-14-20-23/h6-20,24H,1-5H3,(H,30,33)(H,31,32)/t24-/m1/s1
InChIKey
GFULWLRDJMLHCD-XMMPIXPASA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
141.67
TPSA
75.63

LogP / Solubility

WLOGP
6.47
MLOGP
5.73
XLogP3
6.5
Consensus LogP
6.23
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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