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CAS 1411975-64-8 4-benzyl 1-tert-butyl (S)-2-methyl-1,4-diazepane-1,4-dicarboxylate molecular structure lightbox
CAS RN: 1411975-64-8

4-benzyl 1-tert-butyl (S)-2-methyl-1,4-diazepane-1,4-dicarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251026 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINS926990
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1411975-64-8 / 4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate

Standard CAS: 1411975-64-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1411975-64-8
Multi CAS
No
Molecular Formula
C19H28N2O4
Molecular Weight
348.400000
Exact Mass
348.204907
SMILES
C[C@H]1CN(CCCN1C(=O)OC(C)(C)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H28N2O4/c1-15-13-20(17(22)24-14-16-9-6-5-7-10-16)11-8-12-21(15)18(23)25-19(2,3)4/h5-7,9-10,15H,8,11-14H2,1-4H3/t15-/m0/s1
InChIKey
FJYYDYFDQJBQHU-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
95.22
TPSA
59.08

LogP / Solubility

WLOGP
3.65
MLOGP
3.23
XLogP3
3.1
Consensus LogP
3.33
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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