(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid

C16H16BNO5S — CID 24873522

IUPAC(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1
InChIInChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1
InChIKeyZDYRJUZJSKGVDJ-MOEXGYKKSA-N
MW345.19 g/mol
LogP1.26
Rot. Bonds7

About (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 24873522) has the molecular formula C16H16BNO5S and a molecular weight of 345.19 g/mol. Its IUPAC name is (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID24873522
Molecular FormulaC16H16BNO5S
Molecular Weight345.19 g/mol
Exact Mass345.08
IUPAC Name(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1
InChIInChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1
InChIKeyZDYRJUZJSKGVDJ-MOEXGYKKSA-N
XLogP1.26
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.26
H-Bond Donors ≤ 54
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 (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid (CID 24873522) is (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1.
What is the InChIKey of (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is ZDYRJUZJSKGVDJ-MOEXGYKKSA-N. The full InChI is InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1.
What are the key properties of (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24873522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).