3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H14BrFN2O3 — CID 55007174

IUPAC3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7(11(17)18)6-16(2)12(19)15-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPCNLUTNZRWBUAF-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.77
Rot. Bonds4

About 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007174) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID55007174
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7(11(17)18)6-16(2)12(19)15-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyPCNLUTNZRWBUAF-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122089680
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
3-(2-bromo-4-fluorophenyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 55747939
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
3-amino-N-(2-bromo-4-fluorophenyl)-2-methylpropanamide
CID 62670318
3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea
CID 54992200

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 55007174) is 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PCNLUTNZRWBUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-7(11(17)18)6-16(2)12(19)15-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).