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CAS 145484-45-3 1-Pyrrolidineaceticacid,3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-alpha-(2-methylpropyl)-2-oxo-,[S-(R*,S*)]-(9CI) molecular structure lightbox
CAS RN: 145484-45-3

1-Pyrrolidineaceticacid,3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-alpha-(2-methylpropyl)-2-oxo-,[S-(R*,S*)]-(9CI)

  • Product code: SSC-056798
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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: 0.1g
  • Available purity: >98%
  • 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 145484-45-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >98% 0 Out of Stock Beijing Inquiry

145484-45-3 / (2S)-2-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid

Standard CAS: 145484-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145484-45-3
Multi CAS
No
Molecular Formula
C25H28N2O5
Molecular Weight
436.500000
Exact Mass
436.199822
SMILES
CC(C)C[C@@H](C(=O)O)N1CC[C@H](C1=O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C25H28N2O5/c1-15(2)13-22(24(29)30)27-12-11-21(23(27)28)26-25(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-22H,11-14H2,1-2H3,(H,26,31)(H,29,30)/t21-,22+/m1/s1
InChIKey
MPIWMZZNSZSFPD-YADHBBJMSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
119.2
TPSA
95.94

LogP / Solubility

WLOGP
3.63
MLOGP
3.22
XLogP3
4.1
Consensus LogP
3.65
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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
Leadlikeness
No
Synthetic Accessibility
4

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