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CAS 913251-58-8 (S)-2-tert-butoxycarbonylamino-5-oxo-hexanoic acid ethyl ester molecular structure lightbox
CAS RN: 913251-58-8

(S)-2-tert-butoxycarbonylamino-5-oxo-hexanoic acid ethyl ester

  • Product code: SSC-204272
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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 913251-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

913251-58-8 / ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

Standard CAS: 913251-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
913251-58-8
Multi CAS
Yes
Molecular Formula
C13H23NO5
Molecular Weight
273.330000
Exact Mass
273.157623
InChI
InChI=1S/C13H23NO5/c1-6-18-11(16)10(8-7-9(2)15)14-12(17)19-13(3,4)5/h10H,6-8H2,1-5H3,(H,14,17)/t10-/m0/s1
InChIKey
XKWHCBFPTFZGLK-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.71
TPSA
81.7

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.3
Consensus LogP
1.57
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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