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CAS 1217809-38-5 FMOC-D-DAB(MTT)-OH molecular structure lightbox
CAS RN: 1217809-38-5

FMOC-D-DAB(MTT)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217809-38-5
  • Purity/Analytical Methods: >99.0%
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1217809-38-5 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid

Standard CAS: 1217809-38-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217809-38-5
Multi CAS
No
Molecular Formula
C39H36N2O4
Molecular Weight
596.700000
Exact Mass
596.267508
SMILES
CC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCC[C@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C39H36N2O4/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)40-25-24-36(37(42)43)41-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,40H,24-26H2,1H3,(H,41,44)(H,42,43)/t36-/m1/s1
InChIKey
RXKBBKLPMHPIKD-PSXMRANNSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
30
Fraction Csp3
0.18
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
3
Molar refractivity
176.19
TPSA
87.66

LogP / Solubility

WLOGP
7.26
MLOGP
6.44
XLogP3
5.4
Consensus LogP
6.37
Log S (ESOL)
-7.88
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.88
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)
-1.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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