2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid

C14H18BrClN2O3 — CID 81281262

IUPAC2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Nc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-8(2)5-9(13(19)20)7-17-14(21)18-12-4-3-10(16)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyZNDAZLWMOHTSAF-UHFFFAOYSA-N
MW377.67 g/mol
LogP3.97
Rot. Bonds6

About 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid

2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid (PubChem CID 81281262) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
PubChem CID81281262
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Nc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-8(2)5-9(13(19)20)7-17-14(21)18-12-4-3-10(16)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyZNDAZLWMOHTSAF-UHFFFAOYSA-N
XLogP3.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-N-(2-bromo-4-chlorophenyl)-4-methylpentanamide
CID 81264280
5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014613
(2R)-2-amino-N-(2-bromo-4-chlorophenyl)-4-methylpentanamide
CID 104903780
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 122126472
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
1-(2-acetyl-4-methylpentyl)-3-(4-chlorophenyl)urea
CID 158191515
2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103791345
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 122126467

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid (CID 81281262) is 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)Nc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is ZNDAZLWMOHTSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c1-8(2)5-9(13(19)20)7-17-14(21)18-12-4-3-10(16)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 377.67 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 81281262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).