methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

C18H18BrNO4S — CID 55430152

IUPACmethyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4S/c1-24-18(23)11-14(12-4-6-13(19)7-5-12)20-17(22)9-8-15(21)16-3-2-10-25-16/h2-7,10,14H,8-9,11H2,1H3,(H,20,22)
InChIKeyDJGZHUPWHJECHA-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.89
Rot. Bonds8

About methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (PubChem CID 55430152) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
PubChem CID55430152
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Namemethyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)CCC(=O)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4S/c1-24-18(23)11-14(12-4-6-13(19)7-5-12)20-17(22)9-8-15(21)16-3-2-10-25-16/h2-7,10,14H,8-9,11H2,1H3,(H,20,22)
InChIKeyDJGZHUPWHJECHA-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate with MolForge

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate
CID 24516790
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 7095151
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 8631086
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
CID 134015857
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (CID 55430152) is methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is COC(=O)CC(NC(=O)CCC(=O)c1cccs1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The InChIKey is DJGZHUPWHJECHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-24-18(23)11-14(12-4-6-13(19)7-5-12)20-17(22)9-8-15(21)16-3-2-10-25-16/h2-7,10,14H,8-9,11H2,1H3,(H,20,22).
What are the key properties of methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate has a molecular weight of 424.32 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is sourced from PubChem (CID 55430152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).