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CAS 113850-71-8 (S)-Methyl 2-((Tert-Butoxycarbonyl)Amino)-3-(3-Iodo-4-Methoxyphenyl)Propanoate molecular structure lightbox
CAS RN: 113850-71-8

(S)-Methyl 2-((Tert-Butoxycarbonyl)Amino)-3-(3-Iodo-4-Methoxyphenyl)Propanoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260207 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-013842
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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 113850-71-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

113850-71-8 / methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(3-iodo-4-methoxyphenyl)propanoate | MFCD28991824 | methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 113850-71-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113850-71-8
Multi CAS
Yes
Molecular Formula
C16H22INO5
Molecular Weight
435.250000
Exact Mass
435.054270
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)OC)I)C(=O)OC
InChI
InChI=1S/C16H22INO5/c1-16(2,3)23-15(20)18-12(14(19)22-5)9-10-6-7-13(21-4)11(17)8-10/h6-8,12H,9H2,1-5H3,(H,18,20)/t12-/m0/s1
InChIKey
ZKEGIIYHOVXZKD-LBPRGKRZSA-N
Synonyms
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(3-iodo-4-methoxyphenyl)propanoate MFCD28991824 methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-iodo-4-methoxyphenyl)propanoate C16H22INO5

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.59
TPSA
73.86

LogP / Solubility

WLOGP
2.91
MLOGP
2.59
XLogP3
3.5
Consensus LogP
3
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-3.31

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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