3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid

C12H17N3O3 — CID 62826549

IUPAC3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid
SMILESCCN(c1ccc(C(N)=O)cn1)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-15(8(2)6-11(16)17)10-5-4-9(7-14-10)12(13)18/h4-5,7-8H,3,6H2,1-2H3,(H2,13,18)(H,16,17)
InChIKeyOJNSUUVJZYZIPY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.87
Rot. Bonds6

About 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid

3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid (PubChem CID 62826549) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid
PubChem CID62826549
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid
SMILESCCN(c1ccc(C(N)=O)cn1)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-15(8(2)6-11(16)17)10-5-4-9(7-14-10)12(13)18/h4-5,7-8H,3,6H2,1-2H3,(H2,13,18)(H,16,17)
InChIKeyOJNSUUVJZYZIPY-UHFFFAOYSA-N
XLogP0.87
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid (CID 62826549) is 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid is CCN(c1ccc(C(N)=O)cn1)C(C)CC(=O)O.
What is the InChIKey of 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid?
The InChIKey is OJNSUUVJZYZIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-15(8(2)6-11(16)17)10-5-4-9(7-14-10)12(13)18/h4-5,7-8H,3,6H2,1-2H3,(H2,13,18)(H,16,17).
What are the key properties of 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid?
3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carbamoyl-2-pyridinyl)-ethylamino]butanoic acid is sourced from PubChem (CID 62826549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).