2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H16BrNO3S — CID 105353894

IUPAC2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-8(2)12(13(17)18)19-7-11(16)15-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVFBDLERTRBTEPA-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.23
Rot. Bonds6

About 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353894) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353894
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-8(2)12(13(17)18)19-7-11(16)15-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVFBDLERTRBTEPA-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4'-Bromosuccinanilic acid
CID 2828913
5-(4-Bromoanilino)-3-methyl-5-oxopentanoic acid
CID 2732330
2-[2-(4-Bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4969700
4-(2-Anilino-2-oxoethyl)sulfanylbutanoic acid
CID 1811563
[3-(4-Bromo-phenylcarbamoyl)-propylsulfanyl]-acetic acid
CID 648081
2-[(2-Anilino-2-oxoethyl)thio]hexanoic acid
CID 2964701
2-{[2-(4-Bromoanilino)-2-oxo-1-phenylethyl]sulfanyl}acetic acid
CID 3712040
2-({[(3-Bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 20119720
N-(4-bromophenyl)-2-(cyclohexylsulfanyl)acetamide
CID 798199
N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide
CID 91475920
Methyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689582
Methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689971

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353894) is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is VFBDLERTRBTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-8(2)12(13(17)18)19-7-11(16)15-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 346.25 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).