3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid

C12H13BrF2N2O3 — CID 122014086

IUPAC3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1cc(F)c(F)cc1Br
InChIInChI=1S/C12H13BrF2N2O3/c1-17(3-2-11(18)19)12(20)16-6-7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyHEAXZSZDUIVKPC-UHFFFAOYSA-N
MW351.15 g/mol
LogP2.34
Rot. Bonds5

About 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid

3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122014086) has the molecular formula C12H13BrF2N2O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID122014086
Molecular FormulaC12H13BrF2N2O3
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC Name3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1cc(F)c(F)cc1Br
InChIInChI=1S/C12H13BrF2N2O3/c1-17(3-2-11(18)19)12(20)16-6-7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyHEAXZSZDUIVKPC-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dibromo-4-pyridinyl)methylcarbamoyl-methylamino]propanoic acid
CID 122016017
3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012063
1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea
CID 122560896
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
CID 61414155
3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
CID 84599997
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea
CID 86883261
3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
CID 122001720
3-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122004546
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122006121
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid (CID 122014086) is 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1cc(F)c(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is HEAXZSZDUIVKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3/c1-17(3-2-11(18)19)12(20)16-6-7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid?
3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 351.15 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122014086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).