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CAS 112196-58-4 O-TERT-BUTYLDIMETHYLSILYL-N-METHYL-N-T-BUTOXYCARBONYL-L-TYROSINE, METHYL ESTER molecular structure lightbox
CAS RN: 112196-58-4

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

  • Product code: starshine_CAS112196-58-4
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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 112196-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Hong Kong Inquiry

112196-58-4 / methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

O-tert-Butyldimethylsilyl-N-methyl-N-t-butoxycarbonyl-L-tyrosine, Methyl Ester | methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate | SCHEMBL20437147

Standard CAS: 112196-58-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112196-58-4
Multi CAS
Yes
Molecular Formula
C22H37NO5Si
Molecular Weight
423.600000
Exact Mass
423.244100
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CC1=CC=C(C=C1)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChI
InChI=1S/C22H37NO5Si/c1-21(2,3)27-20(25)23(7)18(19(24)26-8)15-16-11-13-17(14-12-16)28-29(9,10)22(4,5)6/h11-14,18H,15H2,1-10H3/t18-/m0/s1
InChIKey
XTCFNMSRLHZYAS-SFHVURJKSA-N
Synonyms
O-tert-Butyldimethylsilyl-N-methyl-N-t-butoxycarbonyl-L-tyrosine, Methyl Ester methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate SCHEMBL20437147 DTXSID70461806 AKOS027446639

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
117.77
TPSA
65.07

LogP / Solubility

WLOGP
5.02
MLOGP
4.45
XLogP3
5.02
Consensus LogP
4.83
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
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)
-1.74

Drug-likeness / Medicinal Chemistry

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

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