4-amino-4-pyridin-3-ylbutanoic acid

C9H12N2O2 — CID 57367998

IUPAC4-amino-4-pyridin-3-ylbutanoic acid
SMILESNC(CCC(=O)O)c1cccnc1
InChIInChI=1S/C9H12N2O2/c10-8(3-4-9(12)13)7-2-1-5-11-6-7/h1-2,5-6,8H,3-4,10H2,(H,12,13)
InChIKeyWXJXIMGMRZXIJG-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.95
Rot. Bonds4

About 4-amino-4-pyridin-3-ylbutanoic acid

4-amino-4-pyridin-3-ylbutanoic acid (PubChem CID 57367998) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-amino-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-pyridin-3-ylbutanoic acid
PubChem CID57367998
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-amino-4-pyridin-3-ylbutanoic acid
SMILESNC(CCC(=O)O)c1cccnc1
InChIInChI=1S/C9H12N2O2/c10-8(3-4-9(12)13)7-2-1-5-11-6-7/h1-2,5-6,8H,3-4,10H2,(H,12,13)
InChIKeyWXJXIMGMRZXIJG-UHFFFAOYSA-N
XLogP0.95
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 4-amino-4-pyridin-3-ylbutanoic acid (CID 57367998) is 4-amino-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 4-amino-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 4-amino-4-pyridin-3-ylbutanoic acid is NC(CCC(=O)O)c1cccnc1.
What is the InChIKey of 4-amino-4-pyridin-3-ylbutanoic acid?
The InChIKey is WXJXIMGMRZXIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-8(3-4-9(12)13)7-2-1-5-11-6-7/h1-2,5-6,8H,3-4,10H2,(H,12,13).
What are the key properties of 4-amino-4-pyridin-3-ylbutanoic acid?
4-amino-4-pyridin-3-ylbutanoic acid has a molecular weight of 180.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 57367998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).