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CAS 332064-75-2 FMOC-(R)-3-AMINO-(6-PHENYL)-5-HEXENOIC ACID molecular structure lightbox
CAS RN: 332064-75-2

FMOC-(R)-3-AMINO-(6-PHENYL)-5-HEXENOIC ACID

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Batchno.20260308 100mg In stock Inquiry
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  • Product code: starshine_CAS332064-75-2
  • Purity/Analytical Methods: >99.0%
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332064-75-2 / (E,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid

Standard CAS: 332064-75-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
332064-75-2
Multi CAS
Yes
Molecular Formula
C27H25NO4
Molecular Weight
427.500000
Exact Mass
427.178358
InChI
InChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)/b11-8+/t20-/m1/s1
InChIKey
MLWHGLZHUJARIA-OJLWIZQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
124.34
TPSA
75.63

LogP / Solubility

WLOGP
5.47
MLOGP
4.84
XLogP3
5.2
Consensus LogP
5.17
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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)
-1.44

Drug-likeness / Medicinal Chemistry

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

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