2-acetamido-3-(4-boronophenyl)propanoic acid

C11H14BNO5 — CID 72627400

IUPAC2-acetamido-3-(4-boronophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C11H14BNO5/c1-7(14)13-10(11(15)16)6-8-2-4-9(5-3-8)12(17)18/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyKMMFNUQTSFZRLZ-UHFFFAOYSA-N
MW251.05 g/mol
LogP-1.50
Rot. Bonds5

About 2-acetamido-3-(4-boronophenyl)propanoic acid

2-acetamido-3-(4-boronophenyl)propanoic acid (PubChem CID 72627400) has the molecular formula C11H14BNO5 and a molecular weight of 251.05 g/mol. Its IUPAC name is 2-acetamido-3-(4-boronophenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-boronophenyl)propanoic acid
PubChem CID72627400
Molecular FormulaC11H14BNO5
Molecular Weight251.05 g/mol
Exact Mass251.10
IUPAC Name2-acetamido-3-(4-boronophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C11H14BNO5/c1-7(14)13-10(11(15)16)6-8-2-4-9(5-3-8)12(17)18/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyKMMFNUQTSFZRLZ-UHFFFAOYSA-N
XLogP-1.50
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
(2S)-3-(4-boronophenyl)-2-(oxomethylamino)propanoic acid;fermium
CID 166490326
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
[4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid
CID 70701974
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
CID 168596174
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 11823586
2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
CID 168608495
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-boronophenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-boronophenyl)propanoic acid (CID 72627400) is 2-acetamido-3-(4-boronophenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-boronophenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-boronophenyl)propanoic acid is CC(=O)NC(Cc1ccc(B(O)O)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-boronophenyl)propanoic acid?
The InChIKey is KMMFNUQTSFZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO5/c1-7(14)13-10(11(15)16)6-8-2-4-9(5-3-8)12(17)18/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-boronophenyl)propanoic acid?
2-acetamido-3-(4-boronophenyl)propanoic acid has a molecular weight of 251.05 g/mol, XLogP of -1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-boronophenyl)propanoic acid is sourced from PubChem (CID 72627400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).