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CAS 224032-19-3 Fmoc-His(Clt)-OH molecular structure lightbox
CAS RN: 224032-19-3

Fmoc-His(Clt)-OH

  • Product code: SSC-109154
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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: 5g
  • 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 224032-19-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

224032-19-3 / (2S)-3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Standard CAS: 224032-19-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224032-19-3
Multi CAS
No
Molecular Formula
C40H32ClN3O4
Molecular Weight
654.100000
Exact Mass
653.208134
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=C(N=C4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
InChI
InChI=1S/C40H32ClN3O4/c41-36-22-12-11-21-35(36)40(27-13-3-1-4-14-27,28-15-5-2-6-16-28)44-24-29(42-26-44)23-37(38(45)46)43-39(47)48-25-34-32-19-9-7-17-30(32)31-18-8-10-20-33(31)34/h1-22,24,26,34,37H,23,25H2,(H,43,47)(H,45,46)/t37-/m0/s1
InChIKey
SYGADBVEKBWUKO-QNGWXLTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
35
Fraction Csp3
0.12
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
185.18
TPSA
93.45

LogP / Solubility

WLOGP
7.91
MLOGP
7.02
XLogP3
8.2
Consensus LogP
7.71
Log S (ESOL)
-8.76
Class (ESOL)
Insoluble
Log S (Ali)
-10.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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