4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid

C20H20N2O4 — CID 90656012

IUPAC4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H20N2O4/c23-18(13-12-15-7-2-1-3-8-15)22-17-10-5-4-9-16(17)20(26)21-14-6-11-19(24)25/h1-5,7-10,12-13H,6,11,14H2,(H,21,26)(H,22,23)(H,24,25)/b13-12+
InChIKeyMVBCYGBRMMUZFI-OUKQBFOZSA-N
MW352.39 g/mol
LogP2.93
Rot. Bonds8

About 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid

4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid (PubChem CID 90656012) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid
PubChem CID90656012
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H20N2O4/c23-18(13-12-15-7-2-1-3-8-15)22-17-10-5-4-9-16(17)20(26)21-14-6-11-19(24)25/h1-5,7-10,12-13H,6,11,14H2,(H,21,26)(H,22,23)(H,24,25)/b13-12+
InChIKeyMVBCYGBRMMUZFI-OUKQBFOZSA-N
XLogP2.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid (CID 90656012) is 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid?
The InChIKey is MVBCYGBRMMUZFI-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-18(13-12-15-7-2-1-3-8-15)22-17-10-5-4-9-16(17)20(26)21-14-6-11-19(24)25/h1-5,7-10,12-13H,6,11,14H2,(H,21,26)(H,22,23)(H,24,25)/b13-12+.
What are the key properties of 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid?
4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 90656012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).