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

C16H19BCl2N2O4 — CID 140880246

IUPAC[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O)C1CC1
InChIInChI=1S/C16H19BCl2N2O4/c1-2-16(23)21(12-5-6-12)9-15(22)20-14(17(24)25)7-10-3-4-11(18)8-13(10)19/h2-4,8,12,14,24-25H,1,5-7,9H2,(H,20,22)/t14-/m0/s1
InChIKeySXPLNOWBPHDGBD-AWEZNQCLSA-N
MW385.06 g/mol
LogP1.21
Rot. Bonds8

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

[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid (PubChem CID 140880246) has the molecular formula C16H19BCl2N2O4 and a molecular weight of 385.06 g/mol. Its IUPAC name is [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid
PubChem CID140880246
Molecular FormulaC16H19BCl2N2O4
Molecular Weight385.06 g/mol
Exact Mass384.08
IUPAC Name[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O)C1CC1
InChIInChI=1S/C16H19BCl2N2O4/c1-2-16(23)21(12-5-6-12)9-15(22)20-14(17(24)25)7-10-3-4-11(18)8-13(10)19/h2-4,8,12,14,24-25H,1,5-7,9H2,(H,20,22)/t14-/m0/s1
InChIKeySXPLNOWBPHDGBD-AWEZNQCLSA-N
XLogP1.21
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 51.21
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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Related Compounds

1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 25029698
[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880288
N-[2-(2,4-dichlorophenyl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2103749
[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880256
[(1R)-2-(4-chlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880257
[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880269
[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880275
[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880283
[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid
CID 140880321
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 2539450
[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid
CID 140880259
[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]ethyl]boronic acid
CID 140880319

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid (CID 140880246) is [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O)C1CC1.
What is the InChIKey of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid?
The InChIKey is SXPLNOWBPHDGBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19BCl2N2O4/c1-2-16(23)21(12-5-6-12)9-15(22)20-14(17(24)25)7-10-3-4-11(18)8-13(10)19/h2-4,8,12,14,24-25H,1,5-7,9H2,(H,20,22)/t14-/m0/s1.
What are the key properties of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid?
[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid has a molecular weight of 385.06 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid is sourced from PubChem (CID 140880246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).