3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid

C11H14BrN3O3 — CID 122091610

IUPAC3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cc(Br)ccn1)C(=O)O
InChIInChI=1S/C11H14BrN3O3/c1-7(10(16)17)6-15(2)11(18)14-9-5-8(12)3-4-13-9/h3-5,7H,6H2,1-2H3,(H,16,17)(H,13,14,18)
InChIKeyMKZLKCAZOILDDR-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.03
Rot. Bonds4

About 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122091610) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122091610
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cc(Br)ccn1)C(=O)O
InChIInChI=1S/C11H14BrN3O3/c1-7(10(16)17)6-15(2)11(18)14-9-5-8(12)3-4-13-9/h3-5,7H,6H2,1-2H3,(H,16,17)(H,13,14,18)
InChIKeyMKZLKCAZOILDDR-UHFFFAOYSA-N
XLogP2.03
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064988
2-methyl-3-[methyl-[(5-methyl-2-pyridinyl)carbamoyl]amino]propanoic acid
CID 122089410
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)carbamoyl]amino]propanoic acid
CID 55007522
3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122094838
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090426
2-bromo-N-(4-bromo-2-pyridinyl)-3-methylbutanamide
CID 130631426
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
2-methyl-3-[methyl-[[2-methyl-5-(1,3-oxazol-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122088128

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122091610) is 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1cc(Br)ccn1)C(=O)O.
What is the InChIKey of 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is MKZLKCAZOILDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-7(10(16)17)6-15(2)11(18)14-9-5-8(12)3-4-13-9/h3-5,7H,6H2,1-2H3,(H,16,17)(H,13,14,18).
What are the key properties of 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 316.16 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122091610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).