(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid

C13H15BrClFN2O3 — CID 107614553

IUPAC(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClFN2O3/c1-2-3-4-10(12(19)20)17-13(21)18-11-8(14)5-7(16)6-9(11)15/h5-6,10H,2-4H2,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyYMIJXUAYBPIXHN-JTQLQIEISA-N
MW381.63 g/mol
LogP4.01
Rot. Bonds6

About (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid

(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid (PubChem CID 107614553) has the molecular formula C13H15BrClFN2O3 and a molecular weight of 381.63 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
PubChem CID107614553
Molecular FormulaC13H15BrClFN2O3
Molecular Weight381.63 g/mol
Exact Mass379.99
IUPAC Name(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClFN2O3/c1-2-3-4-10(12(19)20)17-13(21)18-11-8(14)5-7(16)6-9(11)15/h5-6,10H,2-4H2,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyYMIJXUAYBPIXHN-JTQLQIEISA-N
XLogP4.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic 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)-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
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107614568
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480250
(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 83073260
(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid (CID 107614553) is (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
The InChIKey is YMIJXUAYBPIXHN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrClFN2O3/c1-2-3-4-10(12(19)20)17-13(21)18-11-8(14)5-7(16)6-9(11)15/h5-6,10H,2-4H2,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid?
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid has a molecular weight of 381.63 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107614553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).