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CAS 1213920-25-2 (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-[3-(TRIFLUOROMETHOXY)PHENYL]PROPANOIC ACID molecular structure lightbox
CAS RN: 1213920-25-2

(2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-[3-(TRIFLUOROMETHOXY)PHENYL]PROPANOIC ACID

  • Product code: SSC-023530
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1213920-25-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Shenzhen Inquiry
1g >97% 5 In Stock Beijing Inquiry

1213920-25-2 / (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

Standard CAS: 1213920-25-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213920-25-2
Multi CAS
No
Molecular Formula
C15H18F3NO5
Molecular Weight
349.300000
Exact Mass
349.113707
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=CC=C1)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)23-15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKey
RMRFZVYLKTUKNA-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.62
TPSA
84.86

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3.7
Consensus LogP
3.19
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

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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