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CAS 2171072-53-8 NH-bis(C1-PEG1-Boc) molecular structure lightbox
CAS RN: 2171072-53-8

NH-bis(C1-PEG1-Boc)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260123 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2171072-53-8
  • Purity/Analytical Methods: >99.0%
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2171072-53-8 / tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate

Standard CAS: 2171072-53-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2171072-53-8
Multi CAS
No
Molecular Formula
C17H33NO6
Molecular Weight
347.400000
Exact Mass
347.230788
SMILES
CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)N
InChI
InChI=1S/C17H33NO6/c1-16(2,3)23-14(19)7-9-21-11-13(18)12-22-10-8-15(20)24-17(4,5)6/h13H,7-12,18H2,1-6H3
InChIKey
CILKOSHNGXUCTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.88
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
1
Molar refractivity
90.54
TPSA
97.08

LogP / Solubility

WLOGP
1.81
MLOGP
1.61
XLogP3
0.7
Consensus LogP
1.37
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
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
No
Log Kp (skin permeation)
-3.55

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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