3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid

C21H26N2O3 — CID 120613671

IUPAC3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCc2ccccn2)cc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)16-9-7-15(8-10-16)18(14-20(25)26)23-19(24)12-11-17-6-4-5-13-22-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFNUYZELCQOCFPY-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.64
Rot. Bonds7

About 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid

3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid (PubChem CID 120613671) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid
PubChem CID120613671
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCc2ccccn2)cc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)16-9-7-15(8-10-16)18(14-20(25)26)23-19(24)12-11-17-6-4-5-13-22-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFNUYZELCQOCFPY-UHFFFAOYSA-N
XLogP3.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 81454532
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
CID 119209901
3-hydroxy-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 114289566
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7045026
3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3992171
3-(4-tert-butylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 99951707
N-(4-hydroxybutan-2-yl)-3-pyridin-2-ylpropanamide
CID 81043461
N-methyl-3-pyridin-2-ylpropanamide
CID 14093010
3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119210010
N-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 79039378
N-(2-amino-2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 81483427
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid (CID 120613671) is 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCc2ccccn2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid?
The InChIKey is FNUYZELCQOCFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)16-9-7-15(8-10-16)18(14-20(25)26)23-19(24)12-11-17-6-4-5-13-22-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid?
3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 120613671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).