3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid

C14H24N2O3 — CID 114411666

IUPAC3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)N1CC=CCC1)CC(=O)O
InChIInChI=1S/C14H24N2O3/c1-11(2)8-12(9-13(17)18)10-15-14(19)16-6-4-3-5-7-16/h3-4,11-12H,5-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPBJCKHJOAJAEAE-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.09
Rot. Bonds6

About 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid

3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid (PubChem CID 114411666) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid
PubChem CID114411666
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)N1CC=CCC1)CC(=O)O
InChIInChI=1S/C14H24N2O3/c1-11(2)8-12(9-13(17)18)10-15-14(19)16-6-4-3-5-7-16/h3-4,11-12H,5-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPBJCKHJOAJAEAE-UHFFFAOYSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 131224020
(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 103357069
(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104874826
4-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]heptanoic acid
CID 114411541
2-[[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)acetyl]amino]acetic acid
CID 114411753
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
CID 104921445
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 114411673
(2R)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 107567733
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
2-[3,6-dihydro-2H-pyridine-1-carbonyl(propan-2-yl)amino]acetic acid
CID 114411684

Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid (CID 114411666) is 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)N1CC=CCC1)CC(=O)O.
What is the InChIKey of 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid?
The InChIKey is PBJCKHJOAJAEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11(2)8-12(9-13(17)18)10-15-14(19)16-6-4-3-5-7-16/h3-4,11-12H,5-10H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid?
3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 114411666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).