CAS RN: 212567-95-8
5-(2,3-bis(tert-butoxycarbonyl)guanidino)pentanoic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS212567-95-8
- Purity/Analytical Methods: >99.0%
212567-95-8 / 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoic acid
Basic Information
CAS
212567-95-8
Multi CAS
No
Molecular Formula
C16H29N3O6
Molecular Weight
359.420000
Exact Mass
359.205636
SMILES
CC(C)(C)OC(=O)NC(=NCCCCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H29N3O6/c1-15(2,3)24-13(22)18-12(17-10-8-7-9-11(20)21)19-14(23)25-16(4,5)6/h7-10H2,1-6H3,(H,20,21)(H2,17,18,19,22,23)
InChIKey
PDHAIWOFMLXREX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
92.53
TPSA
126.32
LogP / Solubility
WLOGP
2.65
MLOGP
2.35
XLogP3
3.1
Consensus LogP
2.7
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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