3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid

C8H8Br2N2O2 — CID 130146067

IUPAC3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid
SMILESNC(CC(=O)O)c1c(Br)cncc1Br
InChIInChI=1S/C8H8Br2N2O2/c9-4-2-12-3-5(10)8(4)6(11)1-7(13)14/h2-3,6H,1,11H2,(H,13,14)
InChIKeyOSTSCMOTSZZJKA-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.08
Rot. Bonds3

About 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid

3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid (PubChem CID 130146067) has the molecular formula C8H8Br2N2O2 and a molecular weight of 323.97 g/mol. Its IUPAC name is 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid
PubChem CID130146067
Molecular FormulaC8H8Br2N2O2
Molecular Weight323.97 g/mol
Exact Mass321.90
IUPAC Name3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid
SMILESNC(CC(=O)O)c1c(Br)cncc1Br
InChIInChI=1S/C8H8Br2N2O2/c9-4-2-12-3-5(10)8(4)6(11)1-7(13)14/h2-3,6H,1,11H2,(H,13,14)
InChIKeyOSTSCMOTSZZJKA-UHFFFAOYSA-N
XLogP2.08
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid?
The IUPAC name of 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid (CID 130146067) is 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid is NC(CC(=O)O)c1c(Br)cncc1Br.
What is the InChIKey of 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid?
The InChIKey is OSTSCMOTSZZJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2N2O2/c9-4-2-12-3-5(10)8(4)6(11)1-7(13)14/h2-3,6H,1,11H2,(H,13,14).
What are the key properties of 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid?
3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid has a molecular weight of 323.97 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,5-dibromo-4-pyridinyl)propanoic acid is sourced from PubChem (CID 130146067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).