4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid

C12H16N2O4 — CID 165346080

IUPAC4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid
SMILESCCOC(=O)c1cncc(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-2-18-12(17)9-5-8(6-14-7-9)10(13)3-4-11(15)16/h5-7,10H,2-4,13H2,1H3,(H,15,16)
InChIKeyGTOBMPWBEIIJQV-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.12
Rot. Bonds6

About 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid

4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid (PubChem CID 165346080) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid
PubChem CID165346080
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid
SMILESCCOC(=O)c1cncc(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-2-18-12(17)9-5-8(6-14-7-9)10(13)3-4-11(15)16/h5-7,10H,2-4,13H2,1H3,(H,15,16)
InChIKeyGTOBMPWBEIIJQV-UHFFFAOYSA-N
XLogP1.12
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-(5-amino-3-pyridinyl)butanoic acid
CID 55269479
4-amino-4-(5-bromo-3-pyridinyl)butanoic acid
CID 84709705
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
CID 178133501
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid (CID 165346080) is 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid is CCOC(=O)c1cncc(C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid?
The InChIKey is GTOBMPWBEIIJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-18-12(17)9-5-8(6-14-7-9)10(13)3-4-11(15)16/h5-7,10H,2-4,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid?
4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid is sourced from PubChem (CID 165346080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).