5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid

C12H17N3O4 — CID 81086092

IUPAC5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
SMILESCOCCCC(NC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-19-7-3-5-10(11(16)17)15-12(18)14-9-4-2-6-13-8-9/h2,4,6,8,10H,3,5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZUCSXXXQDIQACC-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.08
Rot. Bonds7

About 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid

5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid (PubChem CID 81086092) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
PubChem CID81086092
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
SMILESCOCCCC(NC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-19-7-3-5-10(11(16)17)15-12(18)14-9-4-2-6-13-8-9/h2,4,6,8,10H,3,5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZUCSXXXQDIQACC-UHFFFAOYSA-N
XLogP1.08
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
5-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 81082252
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
5-methoxy-2-[[methyl(pyridin-3-yl)carbamoyl]amino]pentanoic acid
CID 81082348
1-(1-methoxypropan-2-yl)-3-pyridin-3-ylurea
CID 51264614
4-methoxy-2-(1-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 62480423
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
5-methoxy-2-[(2-pyridin-4-ylacetyl)amino]pentanoic acid
CID 81076913
(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
CID 107589159
4-methoxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 62480410
5-methoxy-2-(pyrazin-2-ylamino)pentanoic acid
CID 81078260
2-[(6-methoxy-3-pyridinyl)carbamoylamino]hexanoic acid
CID 61188738

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid (CID 81086092) is 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid is COCCCC(NC(=O)Nc1cccnc1)C(=O)O.
What is the InChIKey of 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is ZUCSXXXQDIQACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-7-3-5-10(11(16)17)15-12(18)14-9-4-2-6-13-8-9/h2,4,6,8,10H,3,5,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 81086092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).