CAS RN: 270596-34-4
FMOC-(R)-3-AMINO-4-(2-FURYL)-BUTYRIC ACID
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS270596-34-4
- Purity/Analytical Methods: >99.0%
270596-34-4 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(furan-2-yl)butanoic acid
Basic Information
CAS
270596-34-4
Multi CAS
No
Molecular Formula
C23H21NO5
Molecular Weight
391.400000
Exact Mass
391.141973
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=CO4)CC(=O)O
InChI
InChI=1S/C23H21NO5/c25-22(26)13-15(12-16-6-5-11-28-16)24-23(27)29-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,15,21H,12-14H2,(H,24,27)(H,25,26)/t15-/m0/s1
InChIKey
YIYJEKXVMOCXPC-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
106.66
TPSA
88.77
LogP / Solubility
WLOGP
4.2
MLOGP
3.72
XLogP3
3.7
Consensus LogP
3.87
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12
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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