3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C22H28N2O3 — CID 19711363

IUPAC3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCC(C)CC(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C22H28N2O3/c1-16(2)10-21(25)24-9-7-18-11-17(5-6-22(26)27)12-20(13-18)14-19-4-3-8-23-15-19/h3-4,8,11-13,15-16H,5-7,9-10,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZSUPDHKVPPEYTL-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.39
Rot. Bonds10

About 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 19711363) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID19711363
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCC(C)CC(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C22H28N2O3/c1-16(2)10-21(25)24-9-7-18-11-17(5-6-22(26)27)12-20(13-18)14-19-4-3-8-23-15-19/h3-4,8,11-13,15-16H,5-7,9-10,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZSUPDHKVPPEYTL-UHFFFAOYSA-N
XLogP3.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 19711405
3-methyl-N-(4-pyridin-3-ylbutyl)butanamide
CID 110661269
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
4-amino-3-methyl-N-(2-pyridin-3-ylethyl)butanamide
CID 81075299
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10645577
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
3-[3-[2-(1,3-dihydroisoindol-2-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711397
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 60914981
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
2-(butan-2-ylamino)acetic acid;3-pyridin-3-ylpropanoic acid
CID 67301169

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 19711363) is 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is CC(C)CC(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is ZSUPDHKVPPEYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(2)10-21(25)24-9-7-18-11-17(5-6-22(26)27)12-20(13-18)14-19-4-3-8-23-15-19/h3-4,8,11-13,15-16H,5-7,9-10,14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 368.48 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 19711363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).