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CAS 1217733-31-7 N-BOC-(2R,3R)-3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 1217733-31-7

N-BOC-(2R,3R)-3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250608 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217733-31-7
  • Purity/Analytical Methods: >99.0%
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1217733-31-7 / (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

Standard CAS: 1217733-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217733-31-7
Multi CAS
No
Molecular Formula
C15H18F3NO5
Molecular Weight
349.300000
Exact Mass
349.113707
SMILES
CC(C)(C)OC(=O)N[C@H](C1=CC=C(C=C1)C(F)(F)F)[C@H](C(=O)O)O
InChI
InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(23)19-10(11(20)12(21)22)8-4-6-9(7-5-8)15(16,17)18/h4-7,10-11,20H,1-3H3,(H,19,23)(H,21,22)/t10-,11-/m1/s1
InChIKey
BPRVMYAOSPCFJE-GHMZBOCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.2
TPSA
95.86

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.3
Consensus LogP
2.48
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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