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CAS 104195-79-1 (2R,3R)-2-Amino-3-methyloxybutanoic acid molecular structure lightbox
CAS RN: 104195-79-1

(2R,3R)-2-Amino-3-methyloxybutanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250505 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104195-79-1
  • Purity/Analytical Methods: >99.0%
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104195-79-1 / (2R,3R)-2-amino-3-methoxybutanoic acid

(2S,3S)-2-Amino-3-methoxybutanoic acid | L-Allothreonine, O-methyl- | MFCD00142985

Standard CAS: 104195-79-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104195-79-1
Multi CAS
Yes
Molecular Formula
C5H11NO3
Molecular Weight
133.150000
Exact Mass
133.073893
SMILES
C[C@H]([C@H](C(=O)O)N)OC
InChI
InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1
InChIKey
FYCWLJLGIAUCCL-QWWZWVQMSA-N
Synonyms
(2S,3S)-2-Amino-3-methoxybutanoic acid L-Allothreonine, O-methyl- MFCD00142985 H-Allo-Thr(Me)-OH o-methyl-l-allothreonine

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
32.08
TPSA
72.55

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.51
XLogP3
-3.1
Consensus LogP
-1.39
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.42
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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