(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C15H18N2O5 — CID 7827963

IUPAC(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)OCC(N)=O)cc1
InChIInChI=1S/C15H18N2O5/c1-21-12-5-2-11(3-6-12)4-7-14(19)17-9-8-15(20)22-10-13(16)18/h2-7H,8-10H2,1H3,(H2,16,18)(H,17,19)/b7-4+
InChIKeyIYCZTQHGXBJNDK-QPJJXVBHSA-N
MW306.32 g/mol
LogP0.24
Rot. Bonds8

About (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 7827963) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID7827963
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)OCC(N)=O)cc1
InChIInChI=1S/C15H18N2O5/c1-21-12-5-2-11(3-6-12)4-7-14(19)17-9-8-15(20)22-10-13(16)18/h2-7H,8-10H2,1H3,(H2,16,18)(H,17,19)/b7-4+
InChIKeyIYCZTQHGXBJNDK-QPJJXVBHSA-N
XLogP0.24
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827974
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoylamino]benzamide
CID 8884640
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827959

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 7827963) is (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)NCCC(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is IYCZTQHGXBJNDK-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-21-12-5-2-11(3-6-12)4-7-14(19)17-9-8-15(20)22-10-13(16)18/h2-7H,8-10H2,1H3,(H2,16,18)(H,17,19)/b7-4+.
What are the key properties of (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 306.32 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 7827963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).