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CAS 115406-14-9 (3S)-3-AMINO-1-(TERT-BUTYLCARBOXYMETHYL)-2,3,4,5-TETRAHYDRO-1H-BENZAZEPIN-2-ONE molecular structure lightbox
CAS RN: 115406-14-9

(3S)-3-AMINO-1-(TERT-BUTYLCARBOXYMETHYL)-2,3,4,5-TETRAHYDRO-1H-BENZAZEPIN-2-ONE

  • Product code: SSC-015161
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115406-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

115406-14-9 / tert-butyl 2-[(3R)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[(3R)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate | (3S)-3-AMINO-1-(TERT-BUTYLCARBOXYMETHYL)-2,3,4,5-TETRAHYDRO-1H-BENZAZEPIN-2-ONE | 2-((R)-3-Amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)-3,3-dimethylbutanoic acid

Standard CAS: 115406-14-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115406-14-9
Multi CAS
Yes
Molecular Formula
C16H22N2O3
Molecular Weight
290.360000
Exact Mass
290.163043
SMILES
CC(C)(C)OC(=O)CN1C2=CC=CC=C2CC[C@H](C1=O)N
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3/t12-/m1/s1
InChIKey
QTEDVVHLTMELTB-GFCCVEGCSA-N
Synonyms
tert-butyl 2-[(3R)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (3S)-3-AMINO-1-(TERT-BUTYLCARBOXYMETHYL)-2,3,4,5-TETRAHYDRO-1H-BENZAZEPIN-2-ONE 2-((R)-3-Amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)-3,3-dimethylbutanoic acid SCHEMBL10736517 SCHEMBL30044625

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.94
TPSA
72.63

LogP / Solubility

WLOGP
1.63
MLOGP
1.45
XLogP3
1.7
Consensus LogP
1.59
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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