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CAS 112196-57-3 O-TERT-BUTYLDIMETHYLSILYL-N-T-BUTOXYCARBONYL-L-TYROSINE, METHYL ESTER molecular structure lightbox
CAS RN: 112196-57-3

O-TERT-BUTYLDIMETHYLSILYL-N-T-BUTOXYCARBONYL-L-TYROSINE, METHYL ESTER

  • Product code: starshine_CAS112196-57-3
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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 112196-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shenzhen Inquiry

112196-57-3 / methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

O-tert-Butyldimethylsilyl-N-t-butoxycarbonyl-L-tyrosine, Methyl Ester | methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate | SCHEMBL20437145

Standard CAS: 112196-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112196-57-3
Multi CAS
Yes
Molecular Formula
C21H35NO5Si
Molecular Weight
409.600000
Exact Mass
409.228450
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChI
InChI=1S/C21H35NO5Si/c1-20(2,3)26-19(24)22-17(18(23)25-7)14-15-10-12-16(13-11-15)27-28(8,9)21(4,5)6/h10-13,17H,14H2,1-9H3,(H,22,24)/t17-/m0/s1
InChIKey
BPHHRKYVWXIBMQ-KRWDZBQOSA-N
Synonyms
O-tert-Butyldimethylsilyl-N-t-butoxycarbonyl-L-tyrosine, Methyl Ester methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate SCHEMBL20437145 DTXSID90442293 AKOS030241560

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.14
TPSA
73.86

LogP / Solubility

WLOGP
4.68
MLOGP
4.14
XLogP3
4.68
Consensus LogP
4.5
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
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
Yes
Log Kp (skin permeation)
-1.9

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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