3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid

C11H13Br2N3O3 — CID 122016017

IUPAC3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1c(Br)cncc1Br
InChIInChI=1S/C11H13Br2N3O3/c1-16(3-2-10(17)18)11(19)15-4-7-8(12)5-14-6-9(7)13/h5-6H,2-4H2,1H3,(H,15,19)(H,17,18)
InChIKeyNDJHZYAWMHLQIC-UHFFFAOYSA-N
MW395.05 g/mol
LogP2.22
Rot. Bonds5

About 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid

3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122016017) has the molecular formula C11H13Br2N3O3 and a molecular weight of 395.05 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID122016017
Molecular FormulaC11H13Br2N3O3
Molecular Weight395.05 g/mol
Exact Mass392.93
IUPAC Name3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1c(Br)cncc1Br
InChIInChI=1S/C11H13Br2N3O3/c1-16(3-2-10(17)18)11(19)15-4-7-8(12)5-14-6-9(7)13/h5-6H,2-4H2,1H3,(H,15,19)(H,17,18)
InChIKeyNDJHZYAWMHLQIC-UHFFFAOYSA-N
XLogP2.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.05
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,5-dibromo-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 122016016
3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122014086
3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122007312
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122010565
3-[[2-(4-bromopyrazol-1-yl)acetyl]-methylamino]propanoic acid
CID 119362781
3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61206545
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
CID 61414155
3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122013758
3-[(2-amino-2-oxoethyl)carbamoyl-methylamino]propanoic acid
CID 61187828
2-[methyl(pyridin-4-ylmethylcarbamoyl)amino]acetic acid
CID 43135912
3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
CID 122001720

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid (CID 122016017) is 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1c(Br)cncc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is NDJHZYAWMHLQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3O3/c1-16(3-2-10(17)18)11(19)15-4-7-8(12)5-14-6-9(7)13/h5-6H,2-4H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid?
3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 395.05 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122016017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).