methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate

C21H25NO4 — CID 55943159

IUPACmethyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)COc1ccccc1Cc1ccccc1)C(C)C
InChIInChI=1S/C21H25NO4/c1-15(2)20(21(24)25-3)22-19(23)14-26-18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,15,20H,13-14H2,1-3H3,(H,22,23)/t20-/m0/s1
InChIKeyXQISONLPVRBNMF-FQEVSTJZSA-N
MW355.43 g/mol
LogP2.97
Rot. Bonds8

About methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 55943159) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID55943159
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)COc1ccccc1Cc1ccccc1)C(C)C
InChIInChI=1S/C21H25NO4/c1-15(2)20(21(24)25-3)22-19(23)14-26-18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,15,20H,13-14H2,1-3H3,(H,22,23)/t20-/m0/s1
InChIKeyXQISONLPVRBNMF-FQEVSTJZSA-N
XLogP2.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 171703945
2-(2-benzylphenoxy)-N-(2-methylpropyl)acetamide
CID 112779271
2-(2-benzylphenoxy)-N-[(1R)-1-pyridin-4-ylethyl]acetamide
CID 40585349
N'-[2-(2-benzylphenoxy)acetyl]-4-methylpentanehydrazide
CID 34756829
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55944338
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(2-benzylphenoxy)acetate
CID 7856156
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2-benzylphenoxy)acetate
CID 7856155
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621
2-(2-benzylphenoxy)-N-methylsulfonylacetamide
CID 134106534
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate (CID 55943159) is methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)COc1ccccc1Cc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is XQISONLPVRBNMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(2)20(21(24)25-3)22-19(23)14-26-18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,15,20H,13-14H2,1-3H3,(H,22,23)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate has a molecular weight of 355.43 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 55943159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).