3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H13BrClFN2O3 — CID 107614461

IUPAC3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H13BrClFN2O3/c1-12(2,5-9(18)19)17-11(20)16-10-7(13)3-6(15)4-8(10)14/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMBWFGMDIGQIUAV-UHFFFAOYSA-N
MW367.60 g/mol
LogP3.62
Rot. Bonds4

About 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107614461) has the molecular formula C12H13BrClFN2O3 and a molecular weight of 367.60 g/mol. Its IUPAC name is 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107614461
Molecular FormulaC12H13BrClFN2O3
Molecular Weight367.60 g/mol
Exact Mass365.98
IUPAC Name3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H13BrClFN2O3/c1-12(2,5-9(18)19)17-11(20)16-10-7(13)3-6(15)4-8(10)14/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMBWFGMDIGQIUAV-UHFFFAOYSA-N
XLogP3.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107609248
N-(2-bromo-6-chloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107612461
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-2-methylpropanamide
CID 107611878
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
(2R)-4-amino-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829611
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 107614479
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 107614461) is 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is MBWFGMDIGQIUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2O3/c1-12(2,5-9(18)19)17-11(20)16-10-7(13)3-6(15)4-8(10)14/h3-4H,5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 367.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107614461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).