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

C9H11BrN2O2 — CID 84709705

IUPAC4-amino-4-(5-bromo-3-pyridinyl)butanoic acid
SMILESNC(CCC(=O)O)c1cncc(Br)c1
InChIInChI=1S/C9H11BrN2O2/c10-7-3-6(4-12-5-7)8(11)1-2-9(13)14/h3-5,8H,1-2,11H2,(H,13,14)
InChIKeyXGXAEILMSIYPFH-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.71
Rot. Bonds4

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

4-amino-4-(5-bromo-3-pyridinyl)butanoic acid (PubChem CID 84709705) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-bromo-3-pyridinyl)butanoic acid
PubChem CID84709705
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name4-amino-4-(5-bromo-3-pyridinyl)butanoic acid
SMILESNC(CCC(=O)O)c1cncc(Br)c1
InChIInChI=1S/C9H11BrN2O2/c10-7-3-6(4-12-5-7)8(11)1-2-9(13)14/h3-5,8H,1-2,11H2,(H,13,14)
InChIKeyXGXAEILMSIYPFH-UHFFFAOYSA-N
XLogP1.71
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-amino-3-pyridinyl)butanoic acid
CID 55269479
(2S)-2-amino-2-(5-bromo-3-pyridinyl)ethanol
CID 124518455
4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid
CID 165346080
1-(5-bromo-3-pyridinyl)-5-methylhexan-1-amine
CID 83161704
1-(5-bromo-3-pyridinyl)propan-1-amine
CID 67392752
(1R)-1-(5-bromo-3-pyridinyl)propan-1-amine
CID 68652993
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
(1S)-1-(5-bromo-3-pyridinyl)propan-1-amine;hydrochloride
CID 171218179
(1R)-1-(5-bromo-3-pyridinyl)propan-1-amine;hydrochloride
CID 171198661
4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid
CID 84813620
(1S)-1-(5-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine
CID 171312815
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid (CID 84709705) is 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid is NC(CCC(=O)O)c1cncc(Br)c1.
What is the InChIKey of 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid?
The InChIKey is XGXAEILMSIYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-7-3-6(4-12-5-7)8(11)1-2-9(13)14/h3-5,8H,1-2,11H2,(H,13,14).
What are the key properties of 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid?
4-amino-4-(5-bromo-3-pyridinyl)butanoic acid has a molecular weight of 259.10 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-bromo-3-pyridinyl)butanoic acid is sourced from PubChem (CID 84709705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).