3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid

C12H15BrN2O3 — CID 107517011

IUPAC3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ncccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-8(2)15(7-5-10(16)17)12(18)11-9(13)4-3-6-14-11/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyNHACBDOALMFPJS-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.17
Rot. Bonds5

About 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid

3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 107517011) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID107517011
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ncccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-8(2)15(7-5-10(16)17)12(18)11-9(13)4-3-6-14-11/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyNHACBDOALMFPJS-UHFFFAOYSA-N
XLogP2.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-propan-2-yl-N-propylpyridine-2-carboxamide
CID 107517877
3-hydroxy-N-propan-2-yl-N-propylpyridine-2-carboxamide
CID 60923482
2-[(3-hydroxypyridine-2-carbonyl)-propan-2-ylamino]acetic acid
CID 54893003
3-bromo-N,N-bis(2-methylpropyl)pyridine-2-carboxamide
CID 107518180
N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 107516858
3-bromo-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 107519736
3-bromo-N-methyl-N-pentan-3-ylpyridine-2-carboxamide
CID 107517936
3-bromo-N-(3-methyl-2-oxobutyl)pyridine-2-carboxamide
CID 107517566
3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 75429062
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
methyl 3-[(3-bromopyridine-2-carbonyl)-methylamino]-2-methylpropanoate
CID 107518636
3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 114078807

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid (CID 107517011) is 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ncccc1Br.
What is the InChIKey of 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is NHACBDOALMFPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(2)15(7-5-10(16)17)12(18)11-9(13)4-3-6-14-11/h3-4,6,8H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 107517011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).