2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H15BrCl2N2O3 — CID 61186263

IUPAC2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1c(Cl)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H15BrCl2N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDLDFLVFSVPMCCN-UHFFFAOYSA-N
MW398.08 g/mol
LogP4.38
Rot. Bonds5

About 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid

2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61186263) has the molecular formula C13H15BrCl2N2O3 and a molecular weight of 398.08 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61186263
Molecular FormulaC13H15BrCl2N2O3
Molecular Weight398.08 g/mol
Exact Mass395.96
IUPAC Name2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1c(Cl)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H15BrCl2N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDLDFLVFSVPMCCN-UHFFFAOYSA-N
XLogP4.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.08
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825780
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 114222532
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 61186263) is 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Nc1c(Cl)cc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is DLDFLVFSVPMCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid?
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 398.08 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61186263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).