3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate

C21H23NO5 — CID 57363379

IUPAC3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)=C(N)CCc1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-25-17-11-8-15(9-12-17)10-13-18(22)19(20(23)26-2)21(24)27-14-16-6-4-3-5-7-16/h3-9,11-12H,10,13-14,22H2,1-2H3
InChIKeyQLGIYFGWPBWCJP-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.76
Rot. Bonds8

About 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate

3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate (PubChem CID 57363379) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate
PubChem CID57363379
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)=C(N)CCc1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-25-17-11-8-15(9-12-17)10-13-18(22)19(20(23)26-2)21(24)27-14-16-6-4-3-5-7-16/h3-9,11-12H,10,13-14,22H2,1-2H3
InChIKeyQLGIYFGWPBWCJP-UHFFFAOYSA-N
XLogP2.76
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate (CID 57363379) is 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate is COC(=O)C(C(=O)OCc1ccccc1)=C(N)CCc1ccc(OC)cc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate?
The InChIKey is QLGIYFGWPBWCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-25-17-11-8-15(9-12-17)10-13-18(22)19(20(23)26-2)21(24)27-14-16-6-4-3-5-7-16/h3-9,11-12H,10,13-14,22H2,1-2H3.
What are the key properties of 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate?
3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate has a molecular weight of 369.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate is sourced from PubChem (CID 57363379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).