3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid

C16H20BNO6 — CID 71011610

IUPAC3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
SMILESO=C(CCC(=O)C1CC1)NC(Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C16H20BNO6/c19-13(11-4-5-11)6-7-15(20)18-14(17(23)24)9-10-2-1-3-12(8-10)16(21)22/h1-3,8,11,14,23-24H,4-7,9H2,(H,18,20)(H,21,22)
InChIKeyBMYKKCLTANOFRU-UHFFFAOYSA-N
MW333.15 g/mol
LogP0.18
Rot. Bonds9

About 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid

3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid (PubChem CID 71011610) has the molecular formula C16H20BNO6 and a molecular weight of 333.15 g/mol. Its IUPAC name is 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
PubChem CID71011610
Molecular FormulaC16H20BNO6
Molecular Weight333.15 g/mol
Exact Mass333.14
IUPAC Name3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
SMILESO=C(CCC(=O)C1CC1)NC(Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C16H20BNO6/c19-13(11-4-5-11)6-7-15(20)18-14(17(23)24)9-10-2-1-3-12(8-10)16(21)22/h1-3,8,11,14,23-24H,4-7,9H2,(H,18,20)(H,21,22)
InChIKeyBMYKKCLTANOFRU-UHFFFAOYSA-N
XLogP0.18
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-borono-2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011547
3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011546
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467
3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid
CID 164917897
[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
CID 145054032
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546

Frequently Asked Questions

What is the IUPAC name of 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid (CID 71011610) is 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid is O=C(CCC(=O)C1CC1)NC(Cc1cccc(C(=O)O)c1)B(O)O.
What is the InChIKey of 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid?
The InChIKey is BMYKKCLTANOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO6/c19-13(11-4-5-11)6-7-15(20)18-14(17(23)24)9-10-2-1-3-12(8-10)16(21)22/h1-3,8,11,14,23-24H,4-7,9H2,(H,18,20)(H,21,22).
What are the key properties of 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid?
3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid has a molecular weight of 333.15 g/mol, XLogP of 0.18, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 71011610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).