[2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid

C22H27BN2O4 — CID 145054072

IUPAC[2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(c1ccccc1)[C@@H](C)C(=O)NC(Cc1ccc(C)c(C)c1)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)16(3)13-18/h5-13,17,20,28-29H,1,14H2,2-4H3,(H,24,27)/t17-,20?/m0/s1
InChIKeyOFXRBHHXHNUNNQ-DIMJTDRSSA-N
MW394.28 g/mol
LogP1.95
Rot. Bonds8

About [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid

[2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid (PubChem CID 145054072) has the molecular formula C22H27BN2O4 and a molecular weight of 394.28 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
PubChem CID145054072
Molecular FormulaC22H27BN2O4
Molecular Weight394.28 g/mol
Exact Mass394.21
IUPAC Name[2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(c1ccccc1)[C@@H](C)C(=O)NC(Cc1ccc(C)c(C)c1)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)16(3)13-18/h5-13,17,20,28-29H,1,14H2,2-4H3,(H,24,27)/t17-,20?/m0/s1
InChIKeyOFXRBHHXHNUNNQ-DIMJTDRSSA-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

[(1R)-2-(2,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid
CID 140880267
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195343
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylbutanamide
CID 132657130
2-[[2-(3,4-dimethylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132657087
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
CID 169258199
[1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
CID 140880316
2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194706
3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011546
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 167791724
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667543

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid (CID 145054072) is [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid is C=CC(=O)N(c1ccccc1)[C@@H](C)C(=O)NC(Cc1ccc(C)c(C)c1)B(O)O.
What is the InChIKey of [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
The InChIKey is OFXRBHHXHNUNNQ-DIMJTDRSSA-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)16(3)13-18/h5-13,17,20,28-29H,1,14H2,2-4H3,(H,24,27)/t17-,20?/m0/s1.
What are the key properties of [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid?
[2-(3,4-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 [2-(3,4-dimethylphenyl)-1-[[(2S)-2-(N-prop-2-enoylanilino)propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 145054072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).