3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid

C15H18BrNO3S — CID 120517096

IUPAC3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3S/c16-12-3-1-2-11(8-12)13(9-14(18)19)17-15(20)10-4-6-21-7-5-10/h1-3,8,10,13H,4-7,9H2,(H,17,20)(H,18,19)
InChIKeyWDGVBUHFSAXSFL-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.22
Rot. Bonds5

About 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid

3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid (PubChem CID 120517096) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
PubChem CID120517096
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3S/c16-12-3-1-2-11(8-12)13(9-14(18)19)17-15(20)10-4-6-21-7-5-10/h1-3,8,10,13H,4-7,9H2,(H,17,20)(H,18,19)
InChIKeyWDGVBUHFSAXSFL-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 124704259
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119192463
(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
CID 146134249
3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 120516296
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806
3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119192517
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid (CID 120517096) is 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid is O=C(O)CC(NC(=O)C1CCSCC1)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid?
The InChIKey is WDGVBUHFSAXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c16-12-3-1-2-11(8-12)13(9-14(18)19)17-15(20)10-4-6-21-7-5-10/h1-3,8,10,13H,4-7,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid?
3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid has a molecular weight of 372.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 120517096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).