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CAS 1213360-49-6 methyl (R)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate molecular structure lightbox
CAS RN: 1213360-49-6

methyl (R)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate

  • Product code: SSC-023317
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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 1213360-49-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1213360-49-6 / methyl 2-amino-3-(3-methylsulfonylphenyl)propanoate

methyl (2R)-2-amino-3-(3-methylsulfonylphenyl)propanoate | SCHEMBL12718972

Standard CAS: 1213360-49-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213360-49-6
Multi CAS
Yes
Molecular Formula
C11H15NO4S
Molecular Weight
257.310000
Exact Mass
257.072179
SMILES
COC(=O)C(CC1=CC(=CC=C1)S(=O)(=O)C)N
InChI
InChI=1S/C11H15NO4S/c1-16-11(13)10(12)7-8-4-3-5-9(6-8)17(2,14)15/h3-6,10H,7,12H2,1-2H3
InChIKey
GLWGFJCPJBRSCU-UHFFFAOYSA-N
Synonyms
methyl (2R)-2-amino-3-(3-methylsulfonylphenyl)propanoate SCHEMBL12718972

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.25
TPSA
86.46

LogP / Solubility

WLOGP
0.13
MLOGP
0.12
XLogP3
0.4
Consensus LogP
0.22
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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