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CAS 158478-77-4 3-[N,N’-Bis(tert-butoxycarbonyl)guanidino]propionic acid molecular structure lightbox
CAS RN: 158478-77-4

3-[N,N’-Bis(tert-butoxycarbonyl)guanidino]propionic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS158478-77-4
  • Purity/Analytical Methods: >99.0%
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158478-77-4 / 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propanoic acid

Standard CAS: 158478-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158478-77-4
Multi CAS
No
Molecular Formula
C14H25N3O6
Molecular Weight
331.360000
Exact Mass
331.174336
SMILES
CC(C)(C)OC(=O)NC(=NCCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H25N3O6/c1-13(2,3)22-11(20)16-10(15-8-7-9(18)19)17-12(21)23-14(4,5)6/h7-8H2,1-6H3,(H,18,19)(H2,15,16,17,20,21)
InChIKey
XDTHUODSNXIPFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
83.29
TPSA
126.32

LogP / Solubility

WLOGP
1.87
MLOGP
1.66
XLogP3
2.4
Consensus LogP
1.98
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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