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CAS 119222-62-7 Boc-D-Penicillamine molecular structure lightbox
CAS RN: 119222-62-7

Boc-D-Penicillamine

  • Product code: SSC-019723
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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 119222-62-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

119222-62-7 / (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoic acid

2-(tert-butoxycarbonylamino)-3-mercapto-3-methylbutanoic acid | Boc-D-Penicillamine | 2-((tert-Butoxycarbonyl)amino)-3-mercapto-3-methylbutanoic acid

Standard CAS: 119222-62-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119222-62-7
Multi CAS
Yes
Molecular Formula
C10H19NO4S
Molecular Weight
249.330000
Exact Mass
249.103479
SMILES
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)S
InChI
InChI=1S/C10H19NO4S/c1-9(2,3)15-8(14)11-6(7(12)13)10(4,5)16/h6,16H,1-5H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKey
KATRCIRDUXIZQK-LURJTMIESA-N
Synonyms
2-(tert-butoxycarbonylamino)-3-mercapto-3-methylbutanoic acid Boc-D-Penicillamine 2-((tert-Butoxycarbonyl)amino)-3-mercapto-3-methylbutanoic acid SCHEMBL6202245 KATRCIRDUXIZQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
63.86
TPSA
75.63

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
1.5
Consensus LogP
1.55
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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