2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid

C11H11BrF2N2O3 — CID 55097025

IUPAC2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H11BrF2N2O3/c1-5(10(17)18)16(2)11(19)15-9-7(12)3-6(13)4-8(9)14/h3-5H,1-2H3,(H,15,19)(H,17,18)
InChIKeyPIKQPDOBEFDQNB-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.66
Rot. Bonds3

About 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid

2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 55097025) has the molecular formula C11H11BrF2N2O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID55097025
Molecular FormulaC11H11BrF2N2O3
Molecular Weight337.12 g/mol
Exact Mass335.99
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C11H11BrF2N2O3/c1-5(10(17)18)16(2)11(19)15-9-7(12)3-6(13)4-8(9)14/h3-5H,1-2H3,(H,15,19)(H,17,18)
InChIKeyPIKQPDOBEFDQNB-UHFFFAOYSA-N
XLogP2.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496506
2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61196347
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-(carboxymethyl)amino]acetic acid
CID 63645609
2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639550
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 107576330
2-bromo-N-(2-bromo-4,6-difluorophenyl)butanamide
CID 62854822
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
N-(2-bromo-4,6-difluorophenyl)-2,2,2-trifluoroacetamide
CID 17068588
2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
CID 55096580
2-(2-bromo-4,6-difluoroanilino)-N-phenylpropanamide
CID 43347737

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid (CID 55097025) is 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is PIKQPDOBEFDQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c1-5(10(17)18)16(2)11(19)15-9-7(12)3-6(13)4-8(9)14/h3-5H,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid?
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 337.12 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 55097025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).