5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C22H28N2O4 — CID 2814286

IUPAC5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C22H28N2O4/c1-21(2,3)15-6-9-17(10-7-15)28-19-11-8-16(14-23-19)24-18(25)12-22(4,5)13-20(26)27/h6-11,14H,12-13H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyRKFALKGSYROJBO-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.00
Rot. Bonds7

About 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2814286) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2814286
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C22H28N2O4/c1-21(2,3)15-6-9-17(10-7-15)28-19-11-8-16(14-23-19)24-18(25)12-22(4,5)13-20(26)27/h6-11,14H,12-13H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyRKFALKGSYROJBO-UHFFFAOYSA-N
XLogP5.00
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

Cb-103
CID 2735289
2-(4-methoxyphenyl)-N-(pyridin-3-yl)acetamide
CID 799060
N-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]acetamide
CID 10247391
N-{6-[4-(tert-butyl)phenoxy]-3-pyridinyl}-2-furamide
CID 2814271
5-Oxo-5-({6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}amino)pentanoic acid
CID 2814195
5-[[6-(4-Tert-butylphenoxy)pyridin-3-yl]amino]-5-oxopentanoic acid
CID 2814284
5-({2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl}amino)-5-oxopentanoic acid
CID 2814842
N-(4-methoxybenzyl)-N'-(pyridin-3-yl)butanediamide
CID 5237831
Acetic acid 4-(pyridin-3-ylcarbamoyl)-phenyl ester
CID 578528
hnpsPLA2-IIa Inhibitor, 2h
CID 57339611
(E)-3-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 2547662
2-{1-[2-Oxo-2-({6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}amino)ethyl]cyclopentyl}acetic acid
CID 2814194

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 2814286) is 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1.
What is the InChIKey of 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is RKFALKGSYROJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-21(2,3)15-6-9-17(10-7-15)28-19-11-8-16(14-23-19)24-18(25)12-22(4,5)13-20(26)27/h6-11,14H,12-13H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 384.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-tert-butylphenoxy)-3-pyridinyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2814286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).