4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid

C12H16N2O4 — CID 24708096

IUPAC4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
SMILESCCOC(=O)c1cccnc1NCCCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-18-12(17)9-5-3-7-13-11(9)14-8-4-6-10(15)16/h3,5,7H,2,4,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVNHSLTHPHLPXPZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.53
Rot. Bonds7

About 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid

4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid (PubChem CID 24708096) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
PubChem CID24708096
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
SMILESCCOC(=O)c1cccnc1NCCCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-2-18-12(17)9-5-3-7-13-11(9)14-8-4-6-10(15)16/h3,5,7H,2,4,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVNHSLTHPHLPXPZ-UHFFFAOYSA-N
XLogP1.53
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-hydroxypentylamino)pyridine-3-carboxylate
CID 107269211
ethyl 2-(3-cyclopropylpropylamino)pyridine-3-carboxylate
CID 104695510
ethyl 2-(2-methylsulfinylethylamino)pyridine-3-carboxylate
CID 104695493
ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
CID 113494066
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
ethyl 2-[2-(methylsulfamoyl)ethylamino]pyridine-3-carboxylate
CID 106337804
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
CID 113414922
ethyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695551

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid (CID 24708096) is 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid is CCOC(=O)c1cccnc1NCCCC(=O)O.
What is the InChIKey of 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid?
The InChIKey is VNHSLTHPHLPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-18-12(17)9-5-3-7-13-11(9)14-8-4-6-10(15)16/h3,5,7H,2,4,6,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid?
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 24708096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).