4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

C30H27NO3 — CID 11705513

IUPAC4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(CN(Cc3ccccc3)C(=O)CCc3ccccc3)c2)cc1
InChIInChI=1S/C30H27NO3/c32-29(19-14-23-8-3-1-4-9-23)31(21-24-10-5-2-6-11-24)22-25-12-7-13-28(20-25)26-15-17-27(18-16-26)30(33)34/h1-13,15-18,20H,14,19,21-22H2,(H,33,34)
InChIKeyZBUKFKQYDIVVSL-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.21
Rot. Bonds9

About 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 11705513) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
PubChem CID11705513
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(CN(Cc3ccccc3)C(=O)CCc3ccccc3)c2)cc1
InChIInChI=1S/C30H27NO3/c32-29(19-14-23-8-3-1-4-9-23)31(21-24-10-5-2-6-11-24)22-25-12-7-13-28(20-25)26-15-17-27(18-16-26)30(33)34/h1-13,15-18,20H,14,19,21-22H2,(H,33,34)
InChIKeyZBUKFKQYDIVVSL-UHFFFAOYSA-N
XLogP6.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
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4-[3-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
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4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (CID 11705513) is 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(CN(Cc3ccccc3)C(=O)CCc3ccccc3)c2)cc1.
What is the InChIKey of 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is ZBUKFKQYDIVVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c32-29(19-14-23-8-3-1-4-9-23)31(21-24-10-5-2-6-11-24)22-25-12-7-13-28(20-25)26-15-17-27(18-16-26)30(33)34/h1-13,15-18,20H,14,19,21-22H2,(H,33,34).
What are the key properties of 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11705513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).