(3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid

C9H11BrN2O2 — CID 130713614

IUPAC(3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid
SMILESCc1cc([C@@H](N)CC(=O)O)ncc1Br
InChIInChI=1S/C9H11BrN2O2/c1-5-2-8(12-4-6(5)10)7(11)3-9(13)14/h2,4,7H,3,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyGWJDQAWJSPKMIJ-ZETCQYMHSA-N
MW259.10 g/mol
LogP1.63
Rot. Bonds3

About (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid

(3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid (PubChem CID 130713614) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid
PubChem CID130713614
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name(3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid
SMILESCc1cc([C@@H](N)CC(=O)O)ncc1Br
InChIInChI=1S/C9H11BrN2O2/c1-5-2-8(12-4-6(5)10)7(11)3-9(13)14/h2,4,7H,3,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyGWJDQAWJSPKMIJ-ZETCQYMHSA-N
XLogP1.63
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid (CID 130713614) is (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid is Cc1cc([C@@H](N)CC(=O)O)ncc1Br.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid?
The InChIKey is GWJDQAWJSPKMIJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-5-2-8(12-4-6(5)10)7(11)3-9(13)14/h2,4,7H,3,11H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid?
(3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid has a molecular weight of 259.10 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 130713614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).