N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid

C14H19BCl2N2O4 — CID 20745136

IUPACN-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid
SMILESCCOC(=O)CC(NC(=O)CNB(C)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H19BCl2N2O4/c1-3-23-14(21)7-12(19-13(20)8-18-15(2)22)9-4-10(16)6-11(17)5-9/h4-6,12,18,22H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyPHRAGYIKGHFBGK-UHFFFAOYSA-N
MW361.03 g/mol
LogP1.80
Rot. Bonds8

About N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid

N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid (PubChem CID 20745136) has the molecular formula C14H19BCl2N2O4 and a molecular weight of 361.03 g/mol. Its IUPAC name is N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid
PubChem CID20745136
Molecular FormulaC14H19BCl2N2O4
Molecular Weight361.03 g/mol
Exact Mass360.08
IUPAC NameN-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid
SMILESCCOC(=O)CC(NC(=O)CNB(C)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H19BCl2N2O4/c1-3-23-14(21)7-12(19-13(20)8-18-15(2)22)9-4-10(16)6-11(17)5-9/h4-6,12,18,22H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyPHRAGYIKGHFBGK-UHFFFAOYSA-N
XLogP1.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl 3-amino-3-(3,5-dichlorophenyl)propanoate;ethyl (3R)-3-(3,5-dichlorophenyl)-3-[(2-phenylacetyl)amino]propanoate;methane;hydrochloride
CID 158689603
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 70202083
ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
CID 167929050
ethyl 3-[[2-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 20745422
ethyl 2-(3,5-dichlorophenyl)-2-(methylamino)acetate
CID 60787061
[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 22608546
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid?
The IUPAC name of N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid (CID 20745136) is N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid?
The canonical SMILES for N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid is CCOC(=O)CC(NC(=O)CNB(C)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid?
The InChIKey is PHRAGYIKGHFBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BCl2N2O4/c1-3-23-14(21)7-12(19-13(20)8-18-15(2)22)9-4-10(16)6-11(17)5-9/h4-6,12,18,22H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid?
N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid has a molecular weight of 361.03 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]-methylboronamidic acid is sourced from PubChem (CID 20745136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).