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CAS 130445-10-2 (9H-Fluoren-9-yl)MethOxy]Carbonyl Lys(Boc)-Pro-OH molecular structure lightbox
CAS RN: 130445-10-2

(9H-Fluoren-9-yl)MethOxy]Carbonyl Lys(Boc)-Pro-OH

  • Product code: SSC-037076
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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: 1g
  • 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 130445-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

130445-10-2 / (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid

Standard CAS: 130445-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130445-10-2
Multi CAS
No
Molecular Formula
C31H39N3O7
Molecular Weight
565.700000
Exact Mass
565.278801
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C31H39N3O7/c1-31(2,3)41-29(38)32-17-9-8-15-25(27(35)34-18-10-16-26(34)28(36)37)33-30(39)40-19-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-7,11-14,24-26H,8-10,15-19H2,1-3H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26-/m0/s1
InChIKey
FTDLWHRKZBSRBL-UIOOFZCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
152.45
TPSA
134.27

LogP / Solubility

WLOGP
4.66
MLOGP
4.15
XLogP3
4.5
Consensus LogP
4.44
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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