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

C12H17NO3 — CID 13483447

IUPACmethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C12H17NO3/c1-9(14)11(12(15)16-2)13-8-10-6-4-3-5-7-10/h3-7,9,11,13-14H,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyVRFBWLFXARAYAP-KOLCDFICSA-N
MW223.27 g/mol
LogP0.70
Rot. Bonds5

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

methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate (PubChem CID 13483447) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
PubChem CID13483447
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C12H17NO3/c1-9(14)11(12(15)16-2)13-8-10-6-4-3-5-7-10/h3-7,9,11,13-14H,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyVRFBWLFXARAYAP-KOLCDFICSA-N
XLogP0.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate (CID 13483447) is methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate is COC(=O)[C@@H](NCc1ccccc1)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate?
The InChIKey is VRFBWLFXARAYAP-KOLCDFICSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(14)11(12(15)16-2)13-8-10-6-4-3-5-7-10/h3-7,9,11,13-14H,8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate?
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate has a molecular weight of 223.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate is sourced from PubChem (CID 13483447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).