3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid

C17H23NO5 — CID 110498642

IUPAC3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)/C=C/c1ccc(OCOC)cc1
InChIInChI=1S/C17H23NO5/c1-3-11-18(12-10-17(20)21)16(19)9-6-14-4-7-15(8-5-14)23-13-22-2/h4-9H,3,10-13H2,1-2H3,(H,20,21)/b9-6+
InChIKeyRZXWPPYYTCTZOG-RMKNXTFCSA-N
MW321.37 g/mol
LogP2.40
Rot. Bonds10

About 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid

3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid (PubChem CID 110498642) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
PubChem CID110498642
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)/C=C/c1ccc(OCOC)cc1
InChIInChI=1S/C17H23NO5/c1-3-11-18(12-10-17(20)21)16(19)9-6-14-4-7-15(8-5-14)23-13-22-2/h4-9H,3,10-13H2,1-2H3,(H,20,21)/b9-6+
InChIKeyRZXWPPYYTCTZOG-RMKNXTFCSA-N
XLogP2.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid (CID 110498642) is 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid is CCCN(CCC(=O)O)C(=O)/C=C/c1ccc(OCOC)cc1.
What is the InChIKey of 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid?
The InChIKey is RZXWPPYYTCTZOG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-11-18(12-10-17(20)21)16(19)9-6-14-4-7-15(8-5-14)23-13-22-2/h4-9H,3,10-13H2,1-2H3,(H,20,21)/b9-6+.
What are the key properties of 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid?
3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid is sourced from PubChem (CID 110498642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).