3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate

C20H21NO4 — CID 57362542

IUPAC3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate
SMILESCOC(=O)C(N)(C=CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-18(22)20(21,14-8-13-16-9-4-2-5-10-16)19(23)25-15-17-11-6-3-7-12-17/h2-12,14H,13,15,21H2,1H3
InChIKeyHGDKOBHEIOMMTN-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.40
Rot. Bonds7

About 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate

3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate (PubChem CID 57362542) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate
PubChem CID57362542
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate
SMILESCOC(=O)C(N)(C=CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-18(22)20(21,14-8-13-16-9-4-2-5-10-16)19(23)25-15-17-11-6-3-7-12-17/h2-12,14H,13,15,21H2,1H3
InChIKeyHGDKOBHEIOMMTN-UHFFFAOYSA-N
XLogP2.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate
CID 70444887
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate (CID 57362542) is 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate is COC(=O)C(N)(C=CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate?
The InChIKey is HGDKOBHEIOMMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-18(22)20(21,14-8-13-16-9-4-2-5-10-16)19(23)25-15-17-11-6-3-7-12-17/h2-12,14H,13,15,21H2,1H3.
What are the key properties of 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate?
3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate has a molecular weight of 339.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate is sourced from PubChem (CID 57362542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).