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CAS 1007215-94-2 tert-Butyl 1-(4-formylphenyl)-1-oxo-5,8,11-trioxa-2-azatridecan-13-oate molecular structure lightbox
CAS RN: 1007215-94-2

tert-Butyl 1-(4-formylphenyl)-1-oxo-5,8,11-trioxa-2-azatridecan-13-oate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1007215-94-2
  • Purity/Analytical Methods: >99.0%
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1007215-94-2 / tert-butyl 2-[2-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]ethoxy]acetate

Ald-Ph-amido-PEG3-C1-Boc | tert-butyl 1-(4-formylphenyl)-1-oxo-5,8,11-trioxa-2-azatridecan-13-oate | orb1988801

Standard CAS: 1007215-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007215-94-2
Multi CAS
No
Molecular Formula
C20H29NO7
Molecular Weight
395.400000
Exact Mass
395.194402
SMILES
CC(C)(C)OC(=O)COCCOCCOCCNC(=O)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C20H29NO7/c1-20(2,3)28-18(23)15-27-13-12-26-11-10-25-9-8-21-19(24)17-6-4-16(14-22)5-7-17/h4-7,14H,8-13,15H2,1-3H3,(H,21,24)
InChIKey
CNGPUCODLPWDJJ-UHFFFAOYSA-N
Synonyms
Ald-Ph-amido-PEG3-C1-Boc tert-butyl 1-(4-formylphenyl)-1-oxo-5,8,11-trioxa-2-azatridecan-13-oate orb1988801 SCHEMBL29543597 AKOS027257091

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.46
TPSA
100.16

LogP / Solubility

WLOGP
1.62
MLOGP
1.45
XLogP3
1.1
Consensus LogP
1.39
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.14
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)
-3.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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