3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid

C12H14BrFN2O3 — CID 122094464

IUPAC3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(F)c(Br)c1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7-3-4-8(14)10(13)11(7)15-12(19)16(2)6-5-9(17)18/h3-4H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyXZUSHWJLECDZDT-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.84
Rot. Bonds4

About 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid

3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122094464) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID122094464
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(F)c(Br)c1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7-3-4-8(14)10(13)11(7)15-12(19)16(2)6-5-9(17)18/h3-4H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyXZUSHWJLECDZDT-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 122092841
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid
CID 122080167

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid (CID 122094464) is 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid is Cc1ccc(F)c(Br)c1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is XZUSHWJLECDZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-7-3-4-8(14)10(13)11(7)15-12(19)16(2)6-5-9(17)18/h3-4H,5-6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122094464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).