[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid

C22H27BN2O4 — CID 140880267

IUPAC[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O
InChIInChI=1S/C22H27BN2O4/c1-5-21(26)25(19-9-7-6-8-10-19)17(4)22(27)24-20(23(28)29)14-18-12-11-15(2)13-16(18)3/h5-13,17,20,28-29H,1,14H2,2-4H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyHTOOECRGUZKKEH-PXNSSMCTSA-N
MW394.28 g/mol
LogP1.95
Rot. Bonds8

About [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid

[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid (PubChem CID 140880267) has the molecular formula C22H27BN2O4 and a molecular weight of 394.28 g/mol. Its IUPAC name is [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
PubChem CID140880267
Molecular FormulaC22H27BN2O4
Molecular Weight394.28 g/mol
Exact Mass394.21
IUPAC Name[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O
InChIInChI=1S/C22H27BN2O4/c1-5-21(26)25(19-9-7-6-8-10-19)17(4)22(27)24-20(23(28)29)14-18-12-11-15(2)13-16(18)3/h5-13,17,20,28-29H,1,14H2,2-4H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyHTOOECRGUZKKEH-PXNSSMCTSA-N
XLogP1.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 51.95
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

[2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
CID 145054072
[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
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
[(1R)-2-(4-ethynyl-2-methylphenyl)-1-[[2-(N-propanoylanilino)acetyl]amino]ethyl]boronic acid
CID 145054031
(2R)-2-amino-N-[1-(2,4-dimethylphenyl)propan-2-yl]propanamide
CID 119321025
2-(2,4-dimethylphenyl)-N-methyl-N-phenylacetamide
CID 100585469
[(1R)-2-(2,4-dimethylphenyl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid
CID 140880178
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 153158776
2-(aminomethyl)-3-(2,4-dimethylphenyl)-N-propan-2-ylpropanamide
CID 62083291
3-(2,4-dimethylphenyl)-2-fluoropropanoic acid
CID 81357864
2-amino-3-(2,4-dimethylphenyl)-N',N'-dimethylpropanehydrazide
CID 116849913

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid (CID 140880267) is [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid is C=CC(=O)N(c1ccccc1)[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O.
What is the InChIKey of [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
The InChIKey is HTOOECRGUZKKEH-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H27BN2O4/c1-5-21(26)25(19-9-7-6-8-10-19)17(4)22(27)24-20(23(28)29)14-18-12-11-15(2)13-16(18)3/h5-13,17,20,28-29H,1,14H2,2-4H3,(H,24,27)/t17-,20-/m0/s1.
What are the key properties of [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid has a molecular weight of 394.28 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).