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CAS 191655-45-5 (S)-2,2,3,3,11,11-hexamethyl-9-oxo-4,10-dioxa-8-aza-3-siladodecane-7-carboxylic acid molecular structure lightbox
CAS RN: 191655-45-5

(S)-2,2,3,3,11,11-hexamethyl-9-oxo-4,10-dioxa-8-aza-3-siladodecane-7-carboxylic acid

  • Product code: SSC-089758
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 191655-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Shanghai Inquiry

191655-45-5 / (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 191655-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191655-45-5
Multi CAS
No
Molecular Formula
C15H31NO5Si
Molecular Weight
333.500000
Exact Mass
333.197150
SMILES
CC(C)(C)OC(=O)N[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)O
InChI
InChI=1S/C15H31NO5Si/c1-14(2,3)21-13(19)16-11(12(17)18)9-10-20-22(7,8)15(4,5)6/h11H,9-10H2,1-8H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
ZSPIVUJYZVOSMN-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.87
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.56
TPSA
84.86

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.38
Consensus LogP
3.25
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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)
-2.36

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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