2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid

C13H16BrFN2O3 — CID 107601936

IUPAC2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-13(2,3)17(7-10(18)19)12(20)16-11-8(14)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWTNCFOVHHRHWJE-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.31
Rot. Bonds3

About 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid

2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid (PubChem CID 107601936) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid
PubChem CID107601936
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-13(2,3)17(7-10(18)19)12(20)16-11-8(14)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWTNCFOVHHRHWJE-UHFFFAOYSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
CID 84598697
2-[(2-bromophenyl)methylcarbamoyl-tert-butylamino]acetic acid
CID 79257084
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
2-[carboxymethyl-[(2,6-difluorophenyl)carbamoyl]amino]acetic acid
CID 63644934
3-amino-N-(2-bromo-6-fluorophenyl)-3-methylbutanamide
CID 107599929
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
2-[tert-butyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]acetic acid
CID 79263728
3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide
CID 107599820
2-[tert-butyl-[(2,3-dichlorophenyl)carbamoyl]amino]acetic acid
CID 79256587
3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
CID 65435226
2-[(2,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 61195377

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid (CID 107601936) is 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)Nc1c(F)cccc1Br.
What is the InChIKey of 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid?
The InChIKey is WTNCFOVHHRHWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-13(2,3)17(7-10(18)19)12(20)16-11-8(14)5-4-6-9(11)15/h4-6H,7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid?
2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid has a molecular weight of 347.18 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid is sourced from PubChem (CID 107601936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).