[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid

C15H19BCl2N2O4 — CID 140880269

IUPAC[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(CC)CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)B(O)O
InChIInChI=1S/C15H19BCl2N2O4/c1-3-15(22)20(4-2)9-14(21)19-13(16(23)24)8-10-5-6-11(17)12(18)7-10/h3,5-7,13,23-24H,1,4,8-9H2,2H3,(H,19,21)/t13-/m0/s1
InChIKeyJIVMNOJSPVPJGC-ZDUSSCGKSA-N
MW373.05 g/mol
LogP1.07
Rot. Bonds8

About [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid

[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid (PubChem CID 140880269) has the molecular formula C15H19BCl2N2O4 and a molecular weight of 373.05 g/mol. Its IUPAC name is [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
PubChem CID140880269
Molecular FormulaC15H19BCl2N2O4
Molecular Weight373.05 g/mol
Exact Mass372.08
IUPAC Name[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(CC)CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)B(O)O
InChIInChI=1S/C15H19BCl2N2O4/c1-3-15(22)20(4-2)9-14(21)19-13(16(23)24)8-10-5-6-11(17)12(18)7-10/h3,5-7,13,23-24H,1,4,8-9H2,2H3,(H,19,21)/t13-/m0/s1
InChIKeyJIVMNOJSPVPJGC-ZDUSSCGKSA-N
XLogP1.07
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid (CID 140880269) is [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid is C=CC(=O)N(CC)CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)B(O)O.
What is the InChIKey of [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
The InChIKey is JIVMNOJSPVPJGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19BCl2N2O4/c1-3-15(22)20(4-2)9-14(21)19-13(16(23)24)8-10-5-6-11(17)12(18)7-10/h3,5-7,13,23-24H,1,4,8-9H2,2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid has a molecular weight of 373.05 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).