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CAS 220848-55-5 (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-{[(prop-2-en-1-yloxy)carbonyl]amino}phenyl)propanoic acid molecular structure lightbox
CAS RN: 220848-55-5

(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(4-{[(prop-2-en-1-yloxy)carbonyl]amino}phenyl)propanoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-106253
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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 220848-55-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

220848-55-5 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoic acid

Standard CAS: 220848-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220848-55-5
Multi CAS
No
Molecular Formula
C28H26N2O6
Molecular Weight
486.500000
Exact Mass
486.179087
SMILES
C=CCOC(=O)NC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C28H26N2O6/c1-2-15-35-27(33)29-19-13-11-18(12-14-19)16-25(26(31)32)30-28(34)36-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h2-14,24-25H,1,15-17H2,(H,29,33)(H,30,34)(H,31,32)/t25-/m0/s1
InChIKey
GBAZMYMQRKRVSH-VWLOTQADSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
134.94
TPSA
113.96

LogP / Solubility

WLOGP
4.96
MLOGP
4.4
XLogP3
4.9
Consensus LogP
4.75
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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