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ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate structure

CAS No:
110143-57-2
Formula:
C21H26N2O3S2
Chemical Name:
ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
Synonyms:
(2S,6R)-6-[[1(s)-ethoxycarbonyl-3-phenylpropyl]amino]-5-oxo-(2-thienyl)perhydro-1,4-thiazepine; (S)-Ethyl 2-(((2S,6R)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl)amino)-4-phenylbutanoate; Benzenebutanoic acid,a-[[hexahydro-5-oxo-2-(2-thienyl)-1,4-thiazepin-6-yl]amino]-,ethyl ester,[2S-[2a,6b(R*)]]-(9CI); SC3921;

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ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate Basic Attributes

Molecular Weight：

418.57300

Exact Mass：

418.13848504

DSSTox ID：

DTXSID10551715

Characteristics

PSA：

120.97000

XLogP3：

3.89460

Density：

1.26

Boiling Point：

644.4ºC at 760mmHg

Flash Point：

343.5ºC

Refractive Index：

1.614

Vapor Pressure：

1.7E-16mmHg at 25°C

Computed Properties

Molecular Weight:418.6
XLogP3:3.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:9
Exact Mass:418.13848504
Monoisotopic Mass:418.13848504
Topological Polar Surface Area:121
Heavy Atom Count:28
Complexity:514
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of ethyl (2S)-2-[[(2S,6R)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

Basic Attributes
Characteristics
Computed Properties
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