3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid

C8H10BrN3O3S — CID 61206545

IUPAC3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C8H10BrN3O3S/c1-12(3-2-6(13)14)8(15)11-7-10-4-5(9)16-7/h4H,2-3H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyHQAQVMKUXNUTMP-UHFFFAOYSA-N
MW308.16 g/mol
LogP1.84
Rot. Bonds4

About 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid

3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 61206545) has the molecular formula C8H10BrN3O3S and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
PubChem CID61206545
Molecular FormulaC8H10BrN3O3S
Molecular Weight308.16 g/mol
Exact Mass306.96
IUPAC Name3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C8H10BrN3O3S/c1-12(3-2-6(13)14)8(15)11-7-10-4-5(9)16-7/h4H,2-3H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyHQAQVMKUXNUTMP-UHFFFAOYSA-N
XLogP1.84
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
CID 122091531
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid
CID 79256833
2-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
CID 43135843
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid
CID 61205989
3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122093542
N-(5-bromo-1,3-thiazol-2-yl)butanamide
CID 22170788
N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 60654828
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-cyclopentylamino]acetic acid
CID 61205623
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122074680
2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid
CID 61205070
2-amino-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 60785743
3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
CID 61205805

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid (CID 61206545) is 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ncc(Br)s1.
What is the InChIKey of 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is HQAQVMKUXNUTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O3S/c1-12(3-2-6(13)14)8(15)11-7-10-4-5(9)16-7/h4H,2-3H2,1H3,(H,13,14)(H,10,11,15).
What are the key properties of 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid?
3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 308.16 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 61206545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).