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CAS 117770-66-8 tert-Butyl 3S-amino-2,3,4,5-tetrahydro-1H-[1]benaepin-2-one-1-acetate tartrate molecular structure lightbox
CAS RN: 117770-66-8

tert-Butyl 3S-amino-2,3,4,5-tetrahydro-1H-[1]benaepin-2-one-1-acetate tartrate

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  • Product code: starshine_CAS117770-66-8
  • Purity/Analytical Methods: >99.0%
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117770-66-8 / tert-butyl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid

(3S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetatic acid1,2-dimeth | DTXSID10554362 | tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid

Standard CAS: 117770-66-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117770-66-8
Multi CAS
Yes
Molecular Formula
C20H28N2O9
Molecular Weight
440.400000
Exact Mass
440.179480
SMILES
CC(C)(C)OC(=O)CN1C2=CC=CC=C2CC[C@@H](C1=O)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C16H22N2O3.C4H6O6/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20;5-1(3(7)8)2(6)4(9)10/h4-7,12H,8-10,17H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
DLYKUHWZMNJPSM-UHFFFAOYSA-N
Synonyms
(3S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetatic acid1,2-dimeth DTXSID10554362 tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid DB-014795 2,3-Dihydroxybutanedioic acid--tert-butyl (3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate (1/1)

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
108.22
TPSA
187.69

LogP / Solubility

WLOGP
-0.49
MLOGP
-0.4
XLogP3
-0.49
Consensus LogP
-0.46
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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