3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid

C16H22N4O5 — CID 122009647

IUPAC3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid
SMILESCCOC(=O)c1ccc(N2CC(NC(=O)N(C)CCC(=O)O)C2)nc1
InChIInChI=1S/C16H22N4O5/c1-3-25-15(23)11-4-5-13(17-8-11)20-9-12(10-20)18-16(24)19(2)7-6-14(21)22/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyLOYXURVLUMGQTK-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.56
Rot. Bonds7

About 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid

3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid (PubChem CID 122009647) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid
PubChem CID122009647
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid
SMILESCCOC(=O)c1ccc(N2CC(NC(=O)N(C)CCC(=O)O)C2)nc1
InChIInChI=1S/C16H22N4O5/c1-3-25-15(23)11-4-5-13(17-8-11)20-9-12(10-20)18-16(24)19(2)7-6-14(21)22/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyLOYXURVLUMGQTK-UHFFFAOYSA-N
XLogP0.56
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]propanoic acid
CID 122009643
4-[[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122009646
ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide
CID 120972080
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[(3S)-3-(methanesulfonamido)piperidin-1-yl]pyridine-3-carboxylate
CID 36834270
ethyl 6-[4-[[(3R)-1-methylpyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 59785799
ethyl 6-[3-(5-oxaspiro[3.4]octan-7-ylamino)azetidin-1-yl]pyridine-3-carboxylate
CID 167823796
ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
CID 43599506
ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
CID 102683581
2-(5-ethoxycarbonyl-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 67353760
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid (CID 122009647) is 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid is CCOC(=O)c1ccc(N2CC(NC(=O)N(C)CCC(=O)O)C2)nc1.
What is the InChIKey of 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid?
The InChIKey is LOYXURVLUMGQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-3-25-15(23)11-4-5-13(17-8-11)20-9-12(10-20)18-16(24)19(2)7-6-14(21)22/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,18,24)(H,21,22).
What are the key properties of 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid?
3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid has a molecular weight of 350.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122009647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).