3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid

C28H32N2O4 — CID 59031355

IUPAC3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NCc3ccco3)cc2)c(C)c1C)C(=O)NCCC(=O)O
InChIInChI=1S/C28H32N2O4/c1-17(28(33)29-13-12-26(31)32)15-25-18(2)20(4)27(21(5)19(25)3)22-8-10-23(11-9-22)30-16-24-7-6-14-34-24/h6-11,14-15,30H,12-13,16H2,1-5H3,(H,29,33)(H,31,32)/b17-15+
InChIKeyGUHMYQDOYLWVBB-BMRADRMJSA-N
MW460.57 g/mol
LogP5.79
Rot. Bonds9

About 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid

3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid (PubChem CID 59031355) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
PubChem CID59031355
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NCc3ccco3)cc2)c(C)c1C)C(=O)NCCC(=O)O
InChIInChI=1S/C28H32N2O4/c1-17(28(33)29-13-12-26(31)32)15-25-18(2)20(4)27(21(5)19(25)3)22-8-10-23(11-9-22)30-16-24-7-6-14-34-24/h6-11,14-15,30H,12-13,16H2,1-5H3,(H,29,33)(H,31,32)/b17-15+
InChIKeyGUHMYQDOYLWVBB-BMRADRMJSA-N
XLogP5.79
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid (CID 59031355) is 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid is C/C(=C\c1c(C)c(C)c(-c2ccc(NCc3ccco3)cc2)c(C)c1C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
The InChIKey is GUHMYQDOYLWVBB-BMRADRMJSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-17(28(33)29-13-12-26(31)32)15-25-18(2)20(4)27(21(5)19(25)3)22-8-10-23(11-9-22)30-16-24-7-6-14-34-24/h6-11,14-15,30H,12-13,16H2,1-5H3,(H,29,33)(H,31,32)/b17-15+.
What are the key properties of 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 59031355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).