2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid

C13H16BrFN2O3 — CID 43438676

IUPAC2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-9(14)5-10(8)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJFWSSHDEUQEJHJ-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.50
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid

2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 43438676) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID43438676
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-9(14)5-10(8)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJFWSSHDEUQEJHJ-UHFFFAOYSA-N
XLogP2.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 97249638
4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008051

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 43438676) is 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)NCc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is JFWSSHDEUQEJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-3-4-9(14)5-10(8)15/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 347.18 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43438676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).