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CAS 1106706-63-1 3-Quinolinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- molecular structure lightbox
CAS RN: 1106706-63-1

3-Quinolinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-

  • Product code: SSC-011647
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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 1106706-63-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1106706-63-1 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid

2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-QUINOLIN-3-YL-PROPIONIC ACID | Fmoc-3-(3-quinolyl)-DL-alanine | MFCD06738872

Standard CAS: 1106706-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1106706-63-1
Multi CAS
No
Molecular Formula
C27H22N2O4
Molecular Weight
438.500000
Exact Mass
438.157957
SMILES
C1=CC=C2C(=C1)C=C(C=N2)CC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C27H22N2O4/c30-26(31)25(14-17-13-18-7-1-6-12-24(18)28-15-17)29-27(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-13,15,23,25H,14,16H2,(H,29,32)(H,30,31)
InChIKey
HZZZBOUYIXBVNP-UHFFFAOYSA-N
Synonyms
2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-QUINOLIN-3-YL-PROPIONIC ACID Fmoc-3-(3-quinolyl)-DL-alanine MFCD06738872 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(quinolin-3-yl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
125.08
TPSA
88.52

LogP / Solubility

WLOGP
4.77
MLOGP
4.23
XLogP3
4.9
Consensus LogP
4.63
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
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)
-2.01

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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