2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid

C20H31BrN2O4 — CID 108881984

IUPAC2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)C(=O)O
InChIInChI=1S/C20H31BrN2O4/c1-13(2)11-16(18(24)25)23-19(26)22-9-6-10-27-17-8-7-14(12-15(17)21)20(3,4)5/h7-8,12-13,16H,6,9-11H2,1-5H3,(H,24,25)(H2,22,23,26)
InChIKeyDEXXWPQGOWHWMN-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.31
Rot. Bonds9

About 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid

2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 108881984) has the molecular formula C20H31BrN2O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid
PubChem CID108881984
Molecular FormulaC20H31BrN2O4
Molecular Weight443.38 g/mol
Exact Mass442.15
IUPAC Name2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)C(=O)O
InChIInChI=1S/C20H31BrN2O4/c1-13(2)11-16(18(24)25)23-19(26)22-9-6-10-27-17-8-7-14(12-15(17)21)20(3,4)5/h7-8,12-13,16H,6,9-11H2,1-5H3,(H,24,25)(H2,22,23,26)
InChIKeyDEXXWPQGOWHWMN-UHFFFAOYSA-N
XLogP4.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108881985
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-cycloheptylurea
CID 108882155
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108881939
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108882078
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108881922
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea
CID 108882202

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid (CID 108881984) is 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)C(=O)O.
What is the InChIKey of 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is DEXXWPQGOWHWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O4/c1-13(2)11-16(18(24)25)23-19(26)22-9-6-10-27-17-8-7-14(12-15(17)21)20(3,4)5/h7-8,12-13,16H,6,9-11H2,1-5H3,(H,24,25)(H2,22,23,26).
What are the key properties of 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid?
2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 443.38 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 108881984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).