[(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid

C17H18BBrN2O4S — CID 140880217

IUPAC[(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1cccs1)B(O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BBrN2O4S/c1-2-17(23)21(13-7-5-12(19)6-8-13)11-16(22)20-15(18(24)25)10-14-4-3-9-26-14/h2-9,15,24-25H,1,10-11H2,(H,20,22)/t15-/m0/s1
InChIKeySCSADMOAAIDZLL-HNNXBMFYSA-N
MW437.12 g/mol
LogP1.77
Rot. Bonds8

About [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid

[(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid (PubChem CID 140880217) has the molecular formula C17H18BBrN2O4S and a molecular weight of 437.12 g/mol. Its IUPAC name is [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid
PubChem CID140880217
Molecular FormulaC17H18BBrN2O4S
Molecular Weight437.12 g/mol
Exact Mass436.03
IUPAC Name[(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1cccs1)B(O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BBrN2O4S/c1-2-17(23)21(13-7-5-12(19)6-8-13)11-16(22)20-15(18(24)25)10-14-4-3-9-26-14/h2-9,15,24-25H,1,10-11H2,(H,20,22)/t15-/m0/s1
InChIKeySCSADMOAAIDZLL-HNNXBMFYSA-N
XLogP1.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid (CID 140880217) is [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1cccs1)B(O)O)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid?
The InChIKey is SCSADMOAAIDZLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18BBrN2O4S/c1-2-17(23)21(13-7-5-12(19)6-8-13)11-16(22)20-15(18(24)25)10-14-4-3-9-26-14/h2-9,15,24-25H,1,10-11H2,(H,20,22)/t15-/m0/s1.
What are the key properties of [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid?
[(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid has a molecular weight of 437.12 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-(4-bromo-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-2-ylethyl]boronic acid is sourced from PubChem (CID 140880217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).