3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid

C14H18BrNO3S — CID 119192517

IUPAC3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
SMILESCSCC(C)C(=O)NC(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3S/c1-9(8-20-2)14(19)16-12(7-13(17)18)10-4-3-5-11(15)6-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQNIPYNJZLMICIN-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.08
Rot. Bonds7

About 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid

3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid (PubChem CID 119192517) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
PubChem CID119192517
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
SMILESCSCC(C)C(=O)NC(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3S/c1-9(8-20-2)14(19)16-12(7-13(17)18)10-4-3-5-11(15)6-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQNIPYNJZLMICIN-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
(3R)-3-(3-bromophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 97233805
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806
3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120517096
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190
(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
CID 146134249
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119192463

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid (CID 119192517) is 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid is CSCC(C)C(=O)NC(CC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
The InChIKey is QNIPYNJZLMICIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-9(8-20-2)14(19)16-12(7-13(17)18)10-4-3-5-11(15)6-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid?
3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 119192517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).