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

C16H19BCl2N2O4 — CID 140880259

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

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

[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid (PubChem CID 140880259) 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-(3,4-dichlorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid
PubChem CID140880259
Molecular FormulaC16H19BCl2N2O4
Molecular Weight385.06 g/mol
Exact Mass384.08
IUPAC Name[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)B(O)O)C1CC1
InChIInChI=1S/C16H19BCl2N2O4/c1-2-16(23)21(11-4-5-11)9-15(22)20-14(17(24)25)8-10-3-6-12(18)13(19)7-10/h2-3,6-7,11,14,24-25H,1,4-5,8-9H2,(H,20,22)/t14-/m0/s1
InChIKeyJJTRYIHYGGZOAC-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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid (CID 140880259) is [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)B(O)O)C1CC1.
What is the InChIKey of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid?
The InChIKey is JJTRYIHYGGZOAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19BCl2N2O4/c1-2-16(23)21(11-4-5-11)9-15(22)20-14(17(24)25)8-10-3-6-12(18)13(19)7-10/h2-3,6-7,11,14,24-25H,1,4-5,8-9H2,(H,20,22)/t14-/m0/s1.
What are the key properties of [(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-dichlorophenyl)ethyl]boronic acid?
[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(3,4-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-(3,4-dichlorophenyl)ethyl]boronic acid is sourced from PubChem (CID 140880259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).