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CAS 1217631-22-5 FMOC-D-DAP(FMOC)-OH molecular structure lightbox
CAS RN: 1217631-22-5

FMOC-D-DAP(FMOC)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217631-22-5
  • Purity/Analytical Methods: >99.0%
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1217631-22-5 / (2R)-2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Standard CAS: 1217631-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217631-22-5
Multi CAS
No
Molecular Formula
C33H28N2O6
Molecular Weight
548.600000
Exact Mass
548.194737
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC[C@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C33H28N2O6/c36-31(37)30(35-33(39)41-19-29-26-15-7-3-11-22(26)23-12-4-8-16-27(23)29)17-34-32(38)40-18-28-24-13-5-1-9-20(24)21-10-2-6-14-25(21)28/h1-16,28-30H,17-19H2,(H,34,38)(H,35,39)(H,36,37)/t30-/m1/s1
InChIKey
CEEGOSWFFHSPHM-SSEXGKCCSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
152.7
TPSA
113.96

LogP / Solubility

WLOGP
5.52
MLOGP
4.9
XLogP3
5.5
Consensus LogP
5.31
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6

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