3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid

C13H16BrNO3S — CID 119232893

IUPAC3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid
SMILESCC(Sc1ccc(Br)cc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-9(13(18)15(2)8-7-12(16)17)19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyQIFZSYRMQWHWHC-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.86
Rot. Bonds6

About 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid

3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid (PubChem CID 119232893) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid
PubChem CID119232893
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid
SMILESCC(Sc1ccc(Br)cc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-9(13(18)15(2)8-7-12(16)17)19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyQIFZSYRMQWHWHC-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 78897361
methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate
CID 86917250
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
CID 43240368
4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid
CID 18416890
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
CID 47265301
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-[methyl(2-thiophen-3-ylpropanoyl)amino]propanoic acid
CID 115731293
2-(4-bromophenyl)sulfanyl-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119826199
2-(4-chlorophenyl)sulfanyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 56509489
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid (CID 119232893) is 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid is CC(Sc1ccc(Br)cc1)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid?
The InChIKey is QIFZSYRMQWHWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(13(18)15(2)8-7-12(16)17)19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid?
3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid has a molecular weight of 346.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119232893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).