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CAS 111082-76-9 (R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid molecular structure lightbox
CAS RN: 111082-76-9

(R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Product Availability

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5 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 1g / 5g / 10g / 25g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260115 10g In stock Inquiry
Batchno.20250403 1g In stock Inquiry
Batchno.20250403 25g Out of stock Inquiry
Batchno.20250108 5g Out of stock Inquiry
  • Product code: SSC-011966
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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: ＞97%
  • 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 111082-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

111082-76-9 / (2R)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid | Boc-3-(3-benzothienyl)-D-alanine | Boc-D-3-Benzothienylalanine

Standard CAS: 111082-76-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111082-76-9
Multi CAS
Yes
Molecular Formula
C16H19NO4S
Molecular Weight
321.400000
Exact Mass
321.103479
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CSC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey
MURVSBJYXHTRJQ-GFCCVEGCSA-N
Synonyms
(R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid Boc-3-(3-benzothienyl)-D-alanine Boc-D-3-Benzothienylalanine MFCD00079679 Boc-beta-(3-benzothienyl)-D-alanine

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.32
TPSA
75.63

LogP / Solubility

WLOGP
3.42
MLOGP
3.03
XLogP3
3.5
Consensus LogP
3.32
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

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