3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid

C22H27NO3 — CID 23121374

IUPAC3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid
SMILESC/C(=C\c1ccc(OCCCc2ccccc2)cc1)CNCCC(=O)O
InChIInChI=1S/C22H27NO3/c1-18(17-23-14-13-22(24)25)16-20-9-11-21(12-10-20)26-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,23H,5,8,13-15,17H2,1H3,(H,24,25)/b18-16+
InChIKeyLWGLHUCXBRBGGT-FBMGVBCBSA-N
MW353.46 g/mol
LogP4.17
Rot. Bonds11

About 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid

3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid (PubChem CID 23121374) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid
PubChem CID23121374
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid
SMILESC/C(=C\c1ccc(OCCCc2ccccc2)cc1)CNCCC(=O)O
InChIInChI=1S/C22H27NO3/c1-18(17-23-14-13-22(24)25)16-20-9-11-21(12-10-20)26-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,23H,5,8,13-15,17H2,1H3,(H,24,25)/b18-16+
InChIKeyLWGLHUCXBRBGGT-FBMGVBCBSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid (CID 23121374) is 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid is C/C(=C\c1ccc(OCCCc2ccccc2)cc1)CNCCC(=O)O.
What is the InChIKey of 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid?
The InChIKey is LWGLHUCXBRBGGT-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H27NO3/c1-18(17-23-14-13-22(24)25)16-20-9-11-21(12-10-20)26-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,23H,5,8,13-15,17H2,1H3,(H,24,25)/b18-16+.
What are the key properties of 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid?
3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-methyl-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]amino]propanoic acid is sourced from PubChem (CID 23121374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).