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CAS 210962-91-7 METHYL (R)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-IODOPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 210962-91-7

METHYL (R)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-IODOPHENYL)PROPANOATE

  • Product code: SSC-100580
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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 210962-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

210962-91-7 / methyl (2R)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 210962-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210962-91-7
Multi CAS
No
Molecular Formula
C15H20INO4
Molecular Weight
405.230000
Exact Mass
405.043710
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)I)C(=O)OC
InChI
InChI=1S/C15H20INO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKey
HNCUXLSIVYDGBW-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.04
TPSA
64.63

LogP / Solubility

WLOGP
2.9
MLOGP
2.58
XLogP3
3
Consensus LogP
2.83
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-3.13

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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