3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid

C21H27NO4 — CID 2959544

IUPAC3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C(O)CCNC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-2-14-26-18-10-8-17(9-11-18)20(23)12-13-22-19(15-21(24)25)16-6-4-3-5-7-16/h3-11,19-20,22-23H,2,12-15H2,1H3,(H,24,25)
InChIKeyURGRPYJQVDKWGA-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.70
Rot. Bonds11

About 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid

3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid (PubChem CID 2959544) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid
PubChem CID2959544
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C(O)CCNC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-2-14-26-18-10-8-17(9-11-18)20(23)12-13-22-19(15-21(24)25)16-6-4-3-5-7-16/h3-11,19-20,22-23H,2,12-15H2,1H3,(H,24,25)
InChIKeyURGRPYJQVDKWGA-UHFFFAOYSA-N
XLogP3.70
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid (CID 2959544) is 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid is CCCOc1ccc(C(O)CCNC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid?
The InChIKey is URGRPYJQVDKWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-14-26-18-10-8-17(9-11-18)20(23)12-13-22-19(15-21(24)25)16-6-4-3-5-7-16/h3-11,19-20,22-23H,2,12-15H2,1H3,(H,24,25).
What are the key properties of 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid?
3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-3-(4-propoxyphenyl)propyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2959544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).