4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid

C13H16BrNO2S — CID 63035692

IUPAC4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
SMILESO=C(O)C(CCSc1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C13H16BrNO2S/c14-9-1-5-11(6-2-9)18-8-7-12(13(16)17)15-10-3-4-10/h1-2,5-6,10,12,15H,3-4,7-8H2,(H,16,17)
InChIKeyBHQGRKWOPAKOKI-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.14
Rot. Bonds7

About 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid

4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid (PubChem CID 63035692) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
PubChem CID63035692
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
SMILESO=C(O)C(CCSc1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C13H16BrNO2S/c14-9-1-5-11(6-2-9)18-8-7-12(13(16)17)15-10-3-4-10/h1-2,5-6,10,12,15H,3-4,7-8H2,(H,16,17)
InChIKeyBHQGRKWOPAKOKI-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
CID 63033254
2-(cyclopropylamino)-4-thiophen-2-ylsulfanylbutanoic acid
CID 63034813
(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid
CID 683172
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid
CID 63033404
2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
CID 65043177
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033635
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)butanamide
CID 63035769
4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanoic acid
CID 63038808
4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
CID 155213192
2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 63033824

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid (CID 63035692) is 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid is O=C(O)C(CCSc1ccc(Br)cc1)NC1CC1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
The InChIKey is BHQGRKWOPAKOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-9-1-5-11(6-2-9)18-8-7-12(13(16)17)15-10-3-4-10/h1-2,5-6,10,12,15H,3-4,7-8H2,(H,16,17).
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid has a molecular weight of 330.25 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid is sourced from PubChem (CID 63035692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).