3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid

C22H27NO3 — CID 59509204

IUPAC3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
SMILESCCC(=O)N(CCCc1ccccc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H27NO3/c1-2-21(24)23(15-7-12-18-8-4-3-5-9-18)17-20-11-6-10-19(16-20)13-14-22(25)26/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,25,26)
InChIKeyQTMCJVJMCKEPOF-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.08
Rot. Bonds10

About 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid

3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid (PubChem CID 59509204) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
PubChem CID59509204
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
SMILESCCC(=O)N(CCCc1ccccc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H27NO3/c1-2-21(24)23(15-7-12-18-8-4-3-5-9-18)17-20-11-6-10-19(16-20)13-14-22(25)26/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,25,26)
InChIKeyQTMCJVJMCKEPOF-UHFFFAOYSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 169427528
N-benzyl-N-butylpropanamide
CID 12502571
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
N-phenyl-N-(3-phenylpropyl)propanamide
CID 178077722
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 142845017
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
lanthanum;3-phenylpropanoic acid
CID 174887955

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid (CID 59509204) is 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid is CCC(=O)N(CCCc1ccccc1)Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is QTMCJVJMCKEPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-21(24)23(15-7-12-18-8-4-3-5-9-18)17-20-11-6-10-19(16-20)13-14-22(25)26/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,25,26).
What are the key properties of 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 59509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).