2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid

C12H13BrClFN2O3 — CID 107614568

IUPAC2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrClFN2O3/c1-2-6(11(18)19)5-16-12(20)17-10-8(13)3-7(15)4-9(10)14/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyINWCVAQFTJGVGU-UHFFFAOYSA-N
MW367.60 g/mol
LogP3.47
Rot. Bonds5

About 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid

2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 107614568) has the molecular formula C12H13BrClFN2O3 and a molecular weight of 367.60 g/mol. Its IUPAC name is 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
PubChem CID107614568
Molecular FormulaC12H13BrClFN2O3
Molecular Weight367.60 g/mol
Exact Mass365.98
IUPAC Name2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrClFN2O3/c1-2-6(11(18)19)5-16-12(20)17-10-8(13)3-7(15)4-9(10)14/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyINWCVAQFTJGVGU-UHFFFAOYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219582
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 83072644
(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-methylbutanoic acid
CID 107614461
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217961

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid (CID 107614568) is 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is INWCVAQFTJGVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2O3/c1-2-6(11(18)19)5-16-12(20)17-10-8(13)3-7(15)4-9(10)14/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid?
2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 367.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 107614568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).