3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid

C12H14BrFN2O3 — CID 122019134

IUPAC3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(Cc1cc(Br)ccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-16(12(19)15-5-4-11(17)18)7-8-6-9(13)2-3-10(8)14/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyQUNKTXJUSMGVOW-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.20
Rot. Bonds5

About 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid

3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 122019134) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
PubChem CID122019134
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(Cc1cc(Br)ccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-16(12(19)15-5-4-11(17)18)7-8-6-9(13)2-3-10(8)14/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyQUNKTXJUSMGVOW-UHFFFAOYSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
1-[(5-bromo-2-fluorophenyl)methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
CID 86867232
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61424514
3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
CID 84599997
3-(benzenesulfonamido)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide
CID 55580381

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid (CID 122019134) is 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid is CN(Cc1cc(Br)ccc1F)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is QUNKTXJUSMGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-16(12(19)15-5-4-11(17)18)7-8-6-9(13)2-3-10(8)14/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122019134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).