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

C19H29BrN2O4S — CID 108881985

IUPAC2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)C(=O)O
InChIInChI=1S/C19H29BrN2O4S/c1-19(2,3)13-6-7-16(14(20)12-13)26-10-5-9-21-18(25)22-15(17(23)24)8-11-27-4/h6-7,12,15H,5,8-11H2,1-4H3,(H,23,24)(H2,21,22,25)
InChIKeyCDYRVRZHKYAZFJ-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.02
Rot. Bonds10

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

2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108881985) has the molecular formula C19H29BrN2O4S and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108881985
Molecular FormulaC19H29BrN2O4S
Molecular Weight461.42 g/mol
Exact Mass460.10
IUPAC Name2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)C(=O)O
InChIInChI=1S/C19H29BrN2O4S/c1-19(2,3)13-6-7-16(14(20)12-13)26-10-5-9-21-18(25)22-15(17(23)24)8-11-27-4/h6-7,12,15H,5,8-11H2,1-4H3,(H,23,24)(H2,21,22,25)
InChIKeyCDYRVRZHKYAZFJ-UHFFFAOYSA-N
XLogP4.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylpentanoic acid
CID 108881984
2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108883764
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
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
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
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
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108882078

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 108881985) is 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(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-methylsulfanylbutanoic acid?
The InChIKey is CDYRVRZHKYAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O4S/c1-19(2,3)13-6-7-16(14(20)12-13)26-10-5-9-21-18(25)22-15(17(23)24)8-11-27-4/h6-7,12,15H,5,8-11H2,1-4H3,(H,23,24)(H2,21,22,25).
What are the key properties of 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 461.42 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108881985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).