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

C14H17BCl2N2O4 — CID 140880275

IUPAC[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(C)CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)B(O)O
InChIInChI=1S/C14H17BCl2N2O4/c1-3-14(21)19(2)8-13(20)18-12(15(22)23)7-9-4-5-10(16)11(17)6-9/h3-6,12,22-23H,1,7-8H2,2H3,(H,18,20)/t12-/m0/s1
InChIKeyDQAXXHZMFDIDHX-LBPRGKRZSA-N
MW359.02 g/mol
LogP0.68
Rot. Bonds7

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

[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid (PubChem CID 140880275) has the molecular formula C14H17BCl2N2O4 and a molecular weight of 359.02 g/mol. Its IUPAC name is [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
PubChem CID140880275
Molecular FormulaC14H17BCl2N2O4
Molecular Weight359.02 g/mol
Exact Mass358.07
IUPAC Name[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(C)CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)B(O)O
InChIInChI=1S/C14H17BCl2N2O4/c1-3-14(21)19(2)8-13(20)18-12(15(22)23)7-9-4-5-10(16)11(17)6-9/h3-6,12,22-23H,1,7-8H2,2H3,(H,18,20)/t12-/m0/s1
InChIKeyDQAXXHZMFDIDHX-LBPRGKRZSA-N
XLogP0.68
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.02
LogP ≤ 50.68
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

N-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406805
[2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
CID 145054072
2-acetamido-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylbutanamide
CID 78771053
N-[2-[[(1S)-3-hydroxy-1-naphthalen-1-ylpropyl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 166411654
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 154862277
N-[2-[[3-[(4-chlorophenyl)methyl]oxan-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406806
N-[2-[3-chloro-4-(morpholine-4-carbonyl)anilino]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406546
2-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 2672755
N-[2-(4-hydroxy-3-propan-2-ylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 154801047
[(1R)-1-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183873
N-[1-[(3,4-dichlorophenyl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 112792526

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid (CID 140880275) is [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid is C=CC(=O)N(C)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-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
The InChIKey is DQAXXHZMFDIDHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BCl2N2O4/c1-3-14(21)19(2)8-13(20)18-12(15(22)23)7-9-4-5-10(16)11(17)6-9/h3-6,12,22-23H,1,7-8H2,2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid?
[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid has a molecular weight of 359.02 g/mol, XLogP of 0.68, 7 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-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).