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CAS 176036-48-9 FMOC-DL-1-NAPHTHYLALANINE molecular structure lightbox
CAS RN: 176036-48-9

FMOC-DL-1-NAPHTHYLALANINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250502 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS176036-48-9
  • Purity/Analytical Methods: >99.0%
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176036-48-9 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-1-ylpropanoic acid

Standard CAS: 176036-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176036-48-9
Multi CAS
No
Molecular Formula
C28H23NO4
Molecular Weight
437.500000
Exact Mass
437.162708
SMILES
C1=CC=C2C(=C1)C=CC=C2CC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)
InChIKey
ORWNVJDLEMVDLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
127.28
TPSA
75.63

LogP / Solubility

WLOGP
5.37
MLOGP
4.76
XLogP3
5.9
Consensus LogP
5.34
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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