3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid

C12H14BrFN2O3 — CID 107593206

IUPAC3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7-5-9(14)8(13)6-10(7)15-12(19)16(2)4-3-11(17)18/h5-6H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyGTFCFNYKHNBKLV-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.84
Rot. Bonds4

About 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid

3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 107593206) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID107593206
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7-5-9(14)8(13)6-10(7)15-12(19)16(2)4-3-11(17)18/h5-6H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyGTFCFNYKHNBKLV-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-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224
3-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dimethylurea
CID 103269164
3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 99827353
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 122094464
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)acetamide
CID 107591747
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
N-(5-bromo-4-fluoro-2-methylphenyl)-2-(methylamino)acetamide
CID 107592352

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid (CID 107593206) is 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid is Cc1cc(F)c(Br)cc1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is GTFCFNYKHNBKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-7-5-9(14)8(13)6-10(7)15-12(19)16(2)4-3-11(17)18/h5-6H,3-4H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(5-bromo-4-fluoro-2-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-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 107593206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).