CAS RN: 126147-70-4
PHENOXYCARBONYL-L-VALINE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS126147-70-4
- Purity/Analytical Methods: >99.0%
126147-70-4 / (2S)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
Basic Information
CAS
126147-70-4
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)OC1=CC=CC=C1
InChI
InChI=1S/C12H15NO4/c1-8(2)10(11(14)15)13-12(16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKey
HVJMEAOTIUMIBJ-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.86
TPSA
75.63
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2.5
Consensus LogP
2.01
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
