4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid

C10H11BrN2O3 — CID 69336719

IUPAC4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Br)cn1
InChIInChI=1S/C10H11BrN2O3/c11-7-1-2-8(12-5-7)6-13-9(14)3-4-10(15)16/h1-2,5H,3-4,6H2,(H,13,14)(H,15,16)
InChIKeyFETZBAPQDCRPEC-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.33
Rot. Bonds5

About 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid

4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid (PubChem CID 69336719) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid
PubChem CID69336719
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Br)cn1
InChIInChI=1S/C10H11BrN2O3/c11-7-1-2-8(12-5-7)6-13-9(14)3-4-10(15)16/h1-2,5H,3-4,6H2,(H,13,14)(H,15,16)
InChIKeyFETZBAPQDCRPEC-UHFFFAOYSA-N
XLogP1.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid
CID 104800428
2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 113454090
5-[(5-bromo-2-pyridinyl)amino]-5-oxopentanoic acid
CID 764849
3-[(5-bromo-2-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 104800425
N-[(5-bromo-2-pyridinyl)methyl]-2-(3-methylquinolin-6-yl)acetamide
CID 171089996
N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid
CID 159343396
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
3-(5-bromo-2-pyridinyl)-2-hydroxypropanal
CID 104802202
N'-(5-bromo-2-pyridinyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]butanediamide
CID 6734071
4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
CID 63280743

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid (CID 69336719) is 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid?
The InChIKey is FETZBAPQDCRPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c11-7-1-2-8(12-5-7)6-13-9(14)3-4-10(15)16/h1-2,5H,3-4,6H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid?
4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 69336719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).