3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid

C13H18N2O3 — CID 62966418

IUPAC3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(C)c1ccncc1
InChIInChI=1S/C13H18N2O3/c1-9(8-13(17)18)7-12(16)15-10(2)11-3-5-14-6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDWOTWPAZKLCQY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.76
Rot. Bonds6

About 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid

3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid (PubChem CID 62966418) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
PubChem CID62966418
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(C)c1ccncc1
InChIInChI=1S/C13H18N2O3/c1-9(8-13(17)18)7-12(16)15-10(2)11-3-5-14-6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDWOTWPAZKLCQY-UHFFFAOYSA-N
XLogP1.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351821
5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351309
2-(methylamino)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 81409723
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62965218
5-amino-4-methyl-N-(1-pyridin-4-ylethyl)pentanamide
CID 82016946
2-[4-(aminomethyl)phenyl]-N-(1-pyridin-4-ylethyl)acetamide
CID 63590307
N-(1-pyridin-4-ylethyl)pentanamide
CID 17330746
3-hydroxy-4-[[(1R)-1-pyridin-4-ylethyl]amino]butanoic acid
CID 103258978
(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191
3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
CID 81399842
2-amino-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]acetamide
CID 60848302
2-(4-methylphenyl)-N-(1-pyridin-4-ylethyl)acetamide
CID 17168099

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid (CID 62966418) is 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid is CC(CC(=O)O)CC(=O)NC(C)c1ccncc1.
What is the InChIKey of 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid?
The InChIKey is BDWOTWPAZKLCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(8-13(17)18)7-12(16)15-10(2)11-3-5-14-6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid?
3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid is sourced from PubChem (CID 62966418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).