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CAS 1057341-65-7 (R)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-3-iodopropanoate molecular structure lightbox
CAS RN: 1057341-65-7

(R)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-3-iodopropanoate

  • Product code: SSC-007439
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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 1057341-65-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1057341-65-7 / tert-butyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(R)-2-tert-butoxycarbonylamino-3-iodopropionic acid tert-butyl ester | (R)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-3-iodopropanoate | MFCD32690512

Standard CAS: 1057341-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1057341-65-7
Multi CAS
No
Molecular Formula
C12H22INO4
Molecular Weight
371.210000
Exact Mass
371.059360
SMILES
CC(C)(C)OC(=O)[C@H](CI)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H22INO4/c1-11(2,3)17-9(15)8(7-13)14-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,14,16)/t8-/m0/s1
InChIKey
ZHILIIPKDAXSDM-QMMMGPOBSA-N
Synonyms
(R)-2-tert-butoxycarbonylamino-3-iodopropionic acid tert-butyl ester (R)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-3-iodopropanoate MFCD32690512 Boc-|A-iodo-Ala-OtBu SCHEMBL3926306

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.89
TPSA
64.63

LogP / Solubility

WLOGP
2.66
MLOGP
2.36
XLogP3
3
Consensus LogP
2.67
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1

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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