CAS RN: 77171-41-6
N-BOC-(2R,3R)-2-HYDROXY-3-AMINO-4-PHENYLBUTANOIC ACID
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS77171-41-6
- Purity/Analytical Methods: >99.0%
77171-41-6 / (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
Basic Information
CAS
77171-41-6
Multi CAS
Yes
Molecular Formula
C15H21NO5
Molecular Weight
295.330000
Exact Mass
295.141973
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-11(12(17)13(18)19)9-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3,(H,16,20)(H,18,19)/t11-,12-/m1/s1
InChIKey
BHTRKISIDQZUQX-VXGBXAGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
76.95
TPSA
95.86
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.9
Consensus LogP
1.62
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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