2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid

C15H18BrNO4S — CID 119194596

IUPAC2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)CCCS(=O)c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C15H18BrNO4S/c16-11-3-7-13(8-4-11)22(21)9-1-2-14(18)17(10-15(19)20)12-5-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyWJJCSPACVYKIRP-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid

2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid (PubChem CID 119194596) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid
PubChem CID119194596
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)CCCS(=O)c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C15H18BrNO4S/c16-11-3-7-13(8-4-11)22(21)9-1-2-14(18)17(10-15(19)20)12-5-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyWJJCSPACVYKIRP-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid
CID 119205783
4-[(R)-(4-bromophenyl)sulfinyl]-N,N-diethylbutanamide
CID 95323115
4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
CID 119170548
4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
CID 95312186
4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563475
2-[cyclopropyl(3-phenylpropanoyl)amino]acetic acid
CID 54945801
N-(3-aminopropyl)-3-(4-bromophenyl)sulfinyl-N-methylpropanamide
CID 81329247
2-[cyclopropyl(nonanoyl)amino]acetic acid
CID 54945844
1-bromo-4-[(S)-butylsulfinyl]benzene
CID 124588146
2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
CID 64929572
2-[cyclopropyl-[4-(4-fluorophenoxy)butanoyl]amino]acetic acid
CID 60825538
4-(4-bromophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)butanamide
CID 43576564

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid (CID 119194596) is 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid is O=C(O)CN(C(=O)CCCS(=O)c1ccc(Br)cc1)C1CC1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid?
The InChIKey is WJJCSPACVYKIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c16-11-3-7-13(8-4-11)22(21)9-1-2-14(18)17(10-15(19)20)12-5-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,19,20).
What are the key properties of 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid?
2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid has a molecular weight of 388.28 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 119194596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).