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CAS 185968-90-5 Z-D-DAP(FMOC)-OH molecular structure lightbox
CAS RN: 185968-90-5

Z-D-DAP(FMOC)-OH

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Batchno.20250920 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS185968-90-5
  • Purity/Analytical Methods: >99.0%
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185968-90-5 / (2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 185968-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185968-90-5
Multi CAS
No
Molecular Formula
C26H24N2O6
Molecular Weight
460.500000
Exact Mass
460.163436
SMILES
C1=CC=C(C=C1)COC(=O)N[C@H](CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C26H24N2O6/c29-24(30)23(28-26(32)33-15-17-8-2-1-3-9-17)14-27-25(31)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m1/s1
InChIKey
MVKNXKRRMCSKJJ-HSZRJFAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
124.26
TPSA
113.96

LogP / Solubility

WLOGP
3.9
MLOGP
3.47
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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