CAS RN: 90614-49-6
H-VAL-PRO-LEU-OH
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS90614-49-6
- Purity/Analytical Methods: >99.0%
90614-49-6 / (2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Basic Information
CAS
90614-49-6
Multi CAS
Yes
Molecular Formula
C16H29N3O4
Molecular Weight
327.420000
Exact Mass
327.215806
InChI
InChI=1S/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)/t11-,12-,13-/m0/s1
InChIKey
NHXZRXLFOBFMDM-AVGNSLFASA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.81
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
86.57
TPSA
112.73
LogP / Solubility
WLOGP
0.58
MLOGP
0.52
XLogP3
-2.6
Consensus LogP
-0.5
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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- CAS RN: 90631-70-2
- Product Code: starshine_CAS90631-70-2
- Purity/Analytical method: >99.0%
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