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CAS 2136115-23-4 (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluoro-3-(trifluoromethyl)phenyl)propanoic acid molecular structure lightbox
CAS RN: 2136115-23-4

(S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluoro-3-(trifluoromethyl)phenyl)propanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2136115-23-4
  • Purity/Analytical Methods: >99.0%
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2136115-23-4 / (2S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 2136115-23-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2136115-23-4
Multi CAS
No
Molecular Formula
C15H17F4NO4
Molecular Weight
351.290000
Exact Mass
351.109371
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H17F4NO4/c1-14(2,3)24-13(23)20-11(12(21)22)7-8-4-5-10(16)9(6-8)15(17,18)19/h4-6,11H,7H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKey
RCBJMUWDFFJUTI-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.9
TPSA
75.63

LogP / Solubility

WLOGP
3.36
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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