CAS RN: 210754-59-9
N-FMOC-(2S,3S)-3-AMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS210754-59-9
- Purity/Analytical Methods: >99.0%
210754-59-9 / (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
Basic Information
CAS
210754-59-9
Multi CAS
No
Molecular Formula
C25H23NO5
Molecular Weight
417.500000
Exact Mass
417.157623
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](C(=O)O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C25H23NO5/c27-23(24(28)29)22(14-16-8-2-1-3-9-16)26-25(30)31-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-23,27H,14-15H2,(H,26,30)(H,28,29)/t22-,23-/m0/s1
InChIKey
JZSULZSNDXGGHP-GOTSBHOMSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
115.78
TPSA
95.86
LogP / Solubility
WLOGP
3.58
MLOGP
3.18
XLogP3
4
Consensus LogP
3.59
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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