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CAS 118558-99-9 methyl 2-((benzylamino)methyl)-3-hydroxybutanoate molecular structure lightbox
CAS RN: 118558-99-9

methyl 2-((benzylamino)methyl)-3-hydroxybutanoate

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Batchno.20250724 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM926799
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118558-99-9 / methyl (2S,3R)-2-[(benzylamino)methyl]-3-hydroxybutanoate

Methyl (2S,3R)-2-((benzylamino)methyl)-3-hydroxybutanoate

Standard CAS: 118558-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118558-99-9
Multi CAS
No
Molecular Formula
C13H19NO3
Molecular Weight
237.290000
Exact Mass
237.136493
SMILES
C[C@H]([C@H](CNCC1=CC=CC=C1)C(=O)OC)O
InChI
InChI=1S/C13H19NO3/c1-10(15)12(13(16)17-2)9-14-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKey
ABKGMZSDGMTHIO-PWSUYJOCSA-N
Synonyms
Methyl (2S,3R)-2-((benzylamino)methyl)-3-hydroxybutanoate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.34
TPSA
58.56

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-3.5

Drug-likeness / Medicinal Chemistry

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

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