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CAS 1039171-10-2 ethyl (S)-2-(N-(tert-butoxycarbonyl)acetamido)non-8-enoate, 97%(HPLC) molecular structure lightbox
CAS RN: 1039171-10-2

ethyl (S)-2-(N-(tert-butoxycarbonyl)acetamido)non-8-enoate, 97%(HPLC)

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Batchno.20250914 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINS926813
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1039171-10-2 / ethyl (2S)-2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]non-8-enoate

SCHEMBL13010924 | Ethyl (S)-2-(N-(tert-butoxycarbonyl)acetamido)non-8-enoate

Standard CAS: 1039171-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1039171-10-2
Multi CAS
No
Molecular Formula
C18H31NO5
Molecular Weight
341.400000
Exact Mass
341.220223
SMILES
CCOC(=O)[C@H](CCCCCC=C)N(C(=O)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H31NO5/c1-7-9-10-11-12-13-15(16(21)23-8-2)19(14(3)20)17(22)24-18(4,5)6/h7,15H,1,8-13H2,2-6H3/t15-/m0/s1
InChIKey
BIOLVVHIQQVMPX-HNNXBMFYSA-N
Synonyms
SCHEMBL13010924 Ethyl (S)-2-(N-(tert-butoxycarbonyl)acetamido)non-8-enoate

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.72
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
92.46
TPSA
72.91

LogP / Solubility

WLOGP
3.84
MLOGP
3.39
XLogP3
4.1
Consensus LogP
3.78
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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