(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H15BrClFN2O3 — CID 107614557

IUPAC(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClFN2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(14)4-6(16)5-8(9)15/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyXEYKJADVTWTBSV-JTQLQIEISA-N
MW381.63 g/mol
LogP3.86
Rot. Bonds3

About (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 107614557) has the molecular formula C13H15BrClFN2O3 and a molecular weight of 381.63 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID107614557
Molecular FormulaC13H15BrClFN2O3
Molecular Weight381.63 g/mol
Exact Mass379.99
IUPAC Name(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClFN2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(14)4-6(16)5-8(9)15/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyXEYKJADVTWTBSV-JTQLQIEISA-N
XLogP3.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83077965
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
(2R)-4-amino-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829611
N-(2-bromo-6-chloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107612461
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107614461
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 107614557) is (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is XEYKJADVTWTBSV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrClFN2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(14)4-6(16)5-8(9)15/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 381.63 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107614557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).