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CAS 191731-16-5 tert-Butyl (S)-4-(Cbz-amino)-5-methyl-3-oxohexanoate molecular structure lightbox
CAS RN: 191731-16-5

tert-Butyl (S)-4-(Cbz-amino)-5-methyl-3-oxohexanoate

  • Product code: SSC-089795
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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: 5g
  • 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 191731-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

191731-16-5 / tert-butyl (4S)-5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate

Standard CAS: 191731-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191731-16-5
Multi CAS
No
Molecular Formula
C19H27NO5
Molecular Weight
349.400000
Exact Mass
349.188923
SMILES
CC(C)[C@@H](C(=O)CC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C19H27NO5/c1-13(2)17(15(21)11-16(22)25-19(3,4)5)20-18(23)24-12-14-9-7-6-8-10-14/h6-10,13,17H,11-12H2,1-5H3,(H,20,23)/t17-/m0/s1
InChIKey
FGKFTCDIARXOCS-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.86
TPSA
81.7

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
3.6
Consensus LogP
3.24
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly 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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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