[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid

C22H25BN2O4 — CID 145054031

IUPAC[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid
SMILESC#Cc1ccc(C[C@H](NC(=O)CN(C(=O)CC)c2ccccc2)B(O)O)c(C)c1
InChIInChI=1S/C22H25BN2O4/c1-4-17-11-12-18(16(3)13-17)14-20(23(28)29)24-21(26)15-25(22(27)5-2)19-9-7-6-8-10-19/h1,6-13,20,28-29H,5,14-15H2,2-3H3,(H,24,26)/t20-/m0/s1
InChIKeyLTKLXUPQLQHALE-FQEVSTJZSA-N
MW392.26 g/mol
LogP1.46
Rot. Bonds8

About [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid

[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid (PubChem CID 145054031) has the molecular formula C22H25BN2O4 and a molecular weight of 392.26 g/mol. Its IUPAC name is [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid
PubChem CID145054031
Molecular FormulaC22H25BN2O4
Molecular Weight392.26 g/mol
Exact Mass392.19
IUPAC Name[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid
SMILESC#Cc1ccc(C[C@H](NC(=O)CN(C(=O)CC)c2ccccc2)B(O)O)c(C)c1
InChIInChI=1S/C22H25BN2O4/c1-4-17-11-12-18(16(3)13-17)14-20(23(28)29)24-21(26)15-25(22(27)5-2)19-9-7-6-8-10-19/h1,6-13,20,28-29H,5,14-15H2,2-3H3,(H,24,26)/t20-/m0/s1
InChIKeyLTKLXUPQLQHALE-FQEVSTJZSA-N
XLogP1.46
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-2-(2,4-dimethylphenyl)ethyl]boronic acid
CID 147107094
[2-(2,4-dimethylphenyl)-1-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]boronic acid
CID 145054053
[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
CID 140880267
2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid
CID 79287144
N-phenylpropanehydrazide
CID 18522904
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 153158776
2-(N-acetylanilino)-N-(2-ethyl-6-methylphenyl)acetamide
CID 113167169
2-[N-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]anilino]acetic acid
CID 61499192
2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 20695561
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
N-benzyl-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]propanamide
CID 42859248
N-[5-[[2-(N-ethylanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 54844732

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid (CID 145054031) is [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid is C#Cc1ccc(C[C@H](NC(=O)CN(C(=O)CC)c2ccccc2)B(O)O)c(C)c1.
What is the InChIKey of [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid?
The InChIKey is LTKLXUPQLQHALE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25BN2O4/c1-4-17-11-12-18(16(3)13-17)14-20(23(28)29)24-21(26)15-25(22(27)5-2)19-9-7-6-8-10-19/h1,6-13,20,28-29H,5,14-15H2,2-3H3,(H,24,26)/t20-/m0/s1.
What are the key properties of [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid?
[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid has a molecular weight of 392.26 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 145054031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).