CAS RN: 270596-45-7
FMOC-(S)-3-AMINO-(6-PHENYL)-5-HEXENOIC ACID
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS270596-45-7
- Purity/Analytical Methods: >99.0%
270596-45-7 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
Basic Information
CAS
270596-45-7
Multi CAS
No
Molecular Formula
C27H25NO4
Molecular Weight
427.500000
Exact Mass
427.178358
SMILES
C1=CC=C(C=C1)C=CC[C@@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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)/t20-/m0/s1
InChIKey
MLWHGLZHUJARIA-FQEVSTJZSA-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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