3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid

C9H12BrN3O3S — CID 122016033

IUPAC3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid
SMILESCc1nc(CNC(=O)NCCC(=O)O)sc1Br
InChIInChI=1S/C9H12BrN3O3S/c1-5-8(10)17-6(13-5)4-12-9(16)11-3-2-7(14)15/h2-4H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyGBUMYPWVVXEYFK-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.49
Rot. Bonds5

About 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid

3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid (PubChem CID 122016033) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid
PubChem CID122016033
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid
SMILESCc1nc(CNC(=O)NCCC(=O)O)sc1Br
InChIInChI=1S/C9H12BrN3O3S/c1-5-8(10)17-6(13-5)4-12-9(16)11-3-2-7(14)15/h2-4H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyGBUMYPWVVXEYFK-UHFFFAOYSA-N
XLogP1.49
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid
CID 122068336
1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122016032
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628503
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
2-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628853
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 43240530
2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103953886
2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629193
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
3-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110091
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122004521

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid (CID 122016033) is 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid is Cc1nc(CNC(=O)NCCC(=O)O)sc1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is GBUMYPWVVXEYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c1-5-8(10)17-6(13-5)4-12-9(16)11-3-2-7(14)15/h2-4H2,1H3,(H,14,15)(H2,11,12,16).
What are the key properties of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid?
3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122016033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).