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CAS 1148157-29-2 (S)-2-amino-1-((R)-2-methyloxiran-2-yl)-3-phenylpropan-1-one trifluoroacetate molecular structure lightbox
CAS RN: 1148157-29-2

(S)-2-amino-1-((R)-2-methyloxiran-2-yl)-3-phenylpropan-1-one trifluoroacetate

  • Product code: SSC-014551
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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 1148157-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1148157-29-2 / (2S)-2-amino-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid

(S)-2-amino-1-((R)-2-methyloxiran-2-yl)-3-phenylpropan-1-one 2,2,2-trifluoroacetate | (S)-2-amino-1-((R)-2-methyl-oxiranyl)-3-phenyl-propan-1-one TFA salt | (2S)-2-amino-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid

Standard CAS: 1148157-29-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1148157-29-2
Multi CAS
Yes
Molecular Formula
C14H16F3NO4
Molecular Weight
319.280000
Exact Mass
319.103142
SMILES
C[C@@]1(CO1)C(=O)[C@H](CC2=CC=CC=C2)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H15NO2.C2HF3O2/c1-12(8-15-12)11(14)10(13)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,10H,7-8,13H2,1H3;(H,6,7)/t10-,12+;/m0./s1
InChIKey
RNWOEDOEGGNXLY-XOZOLZJESA-N
Synonyms
(S)-2-amino-1-((R)-2-methyloxiran-2-yl)-3-phenylpropan-1-one 2,2,2-trifluoroacetate (S)-2-amino-1-((R)-2-methyl-oxiranyl)-3-phenyl-propan-1-one TFA salt (2S)-2-amino-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid D-erythro-3-Pentulose, 2-amino-4,5-anhydro-1,2-dideoxy-4-C-methyl-1-phenyl-, 2,2,2-trifluoroacetate (1:1) SCHEMBL26096904

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.18
TPSA
92.92

LogP / Solubility

WLOGP
1.55
MLOGP
1.38
XLogP3
1.55
Consensus LogP
1.49
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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