CAS RN: 141497-12-3
H-GLY-PRO-GLY-NH2 HCL
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS141497-12-3
- Purity/Analytical Methods: >99.0%
141497-12-3 / (2S)-1-(2-aminoacetyl)-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
Basic Information
CAS
141497-12-3
Multi CAS
No
Molecular Formula
C9H16N4O3
Molecular Weight
228.250000
Exact Mass
228.122240
SMILES
C1C[C@H](N(C1)C(=O)CN)C(=O)NCC(=O)N
InChI
InChI=1S/C9H16N4O3/c10-4-8(15)13-3-1-2-6(13)9(16)12-5-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,16)/t6-/m0/s1
InChIKey
JWWLMJFURJYNEX-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
55.99
TPSA
118.52
LogP / Solubility
WLOGP
-2.46
MLOGP
-2.16
XLogP3
-3.2
Consensus LogP
-2.61
Log S (ESOL)
0.56
Class (ESOL)
Highly soluble
Log S (Ali)
0.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.42
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-5.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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