2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid

C22H20BrNO4S — CID 166378054

IUPAC2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESO=C(CCC(=O)c1cc(Br)cs1)NCC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C22H20BrNO4S/c23-18-11-20(29-13-18)19(25)7-8-21(26)24-12-17(22(27)28)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-6,9,11,13,17H,7-8,10,12H2,(H,24,26)(H,27,28)
InChIKeyRLYZNUZUSZOQPK-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.69
Rot. Bonds9

About 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid

2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 166378054) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
PubChem CID166378054
Molecular FormulaC22H20BrNO4S
Molecular Weight474.38 g/mol
Exact Mass473.03
IUPAC Name2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESO=C(CCC(=O)c1cc(Br)cs1)NCC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C22H20BrNO4S/c23-18-11-20(29-13-18)19(25)7-8-21(26)24-12-17(22(27)28)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-6,9,11,13,17H,7-8,10,12H2,(H,24,26)(H,27,28)
InChIKeyRLYZNUZUSZOQPK-UHFFFAOYSA-N
XLogP4.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid (CID 166378054) is 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid is O=C(CCC(=O)c1cc(Br)cs1)NCC(Cc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is RLYZNUZUSZOQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c23-18-11-20(29-13-18)19(25)7-8-21(26)24-12-17(22(27)28)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-6,9,11,13,17H,7-8,10,12H2,(H,24,26)(H,27,28).
What are the key properties of 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid?
2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 474.38 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 166378054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).