3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid

C27H29NO4 — CID 5294686

IUPAC3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO4/c1-2-17-32-23-15-13-22(14-16-23)25(19-27(30)31)28-26(29)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24-25H,2,17-19H2,1H3,(H,28,29)(H,30,31)
InChIKeySOGHSWDMXSQIFG-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.33
Rot. Bonds11

About 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid

3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid (PubChem CID 5294686) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid
PubChem CID5294686
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO4/c1-2-17-32-23-15-13-22(14-16-23)25(19-27(30)31)28-26(29)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24-25H,2,17-19H2,1H3,(H,28,29)(H,30,31)
InChIKeySOGHSWDMXSQIFG-UHFFFAOYSA-N
XLogP5.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid (CID 5294686) is 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)CC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is SOGHSWDMXSQIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-2-17-32-23-15-13-22(14-16-23)25(19-27(30)31)28-26(29)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24-25H,2,17-19H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid?
3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 431.53 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diphenylpropanoylamino)-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 5294686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).