2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid

C11H12BrFN2O3 — CID 62639550

IUPAC2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O3/c1-6(10(16)17)15(2)11(18)14-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,14,18)(H,16,17)
InChIKeyNGFOIWKVQFXWJF-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.53
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid

2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 62639550) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID62639550
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2O3/c1-6(10(16)17)15(2)11(18)14-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,14,18)(H,16,17)
InChIKeyNGFOIWKVQFXWJF-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62639776
2-[(2-fluoro-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 62637397
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 55097025
2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637544
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid (CID 62639550) is 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is NGFOIWKVQFXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-6(10(16)17)15(2)11(18)14-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid?
2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 319.13 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62639550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).