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CAS 1113-49-1 ethyl 2-methylalaninate molecular structure lightbox
CAS RN: 1113-49-1

ethyl 2-methylalaninate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 250mg Out of stock 15 business days Inquiry
  • Product code: SSC-012109
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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: 5g
  • 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 1113-49-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1113-49-1 / ethyl 2-amino-2-methylpropanoate

Ethyl 2-methylalaninate | Alanine, 2-methyl-, ethyl ester | DTXSID80149587

Standard CAS: 1113-49-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1113-49-1
Multi CAS
Yes
Molecular Formula
C6H13NO2
Molecular Weight
131.170000
Exact Mass
131.094629
SMILES
CCOC(=O)C(C)(C)N
InChI
InChI=1S/C6H13NO2/c1-4-9-5(8)6(2,3)7/h4,7H2,1-3H3
InChIKey
DWLJKCGOCUODFL-UHFFFAOYSA-N
Synonyms
Ethyl 2-methylalaninate Alanine, 2-methyl-, ethyl ester DTXSID80149587 RefChem:1076286 DTXCID9072078

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.9
TPSA
52.32

LogP / Solubility

WLOGP
0.29
MLOGP
0.24
XLogP3
0.2
Consensus LogP
0.24
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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