(2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid

C15H15BFNO4 — CID 162690468

IUPAC(2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1ccc(B(O)O)cc1F
InChIInChI=1S/C15H15BFNO4/c17-12-9-11(16(21)22)6-7-13(12)18-14(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,14,18,21-22H,8H2,(H,19,20)/t14-/m0/s1
InChIKeyCNSDXIIVMNDXCL-AWEZNQCLSA-N
MW303.10 g/mol
LogP0.61
Rot. Bonds6

About (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid

(2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid (PubChem CID 162690468) has the molecular formula C15H15BFNO4 and a molecular weight of 303.10 g/mol. Its IUPAC name is (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid
PubChem CID162690468
Molecular FormulaC15H15BFNO4
Molecular Weight303.10 g/mol
Exact Mass303.11
IUPAC Name(2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1ccc(B(O)O)cc1F
InChIInChI=1S/C15H15BFNO4/c17-12-9-11(16(21)22)6-7-13(12)18-14(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,14,18,21-22H,8H2,(H,19,20)/t14-/m0/s1
InChIKeyCNSDXIIVMNDXCL-AWEZNQCLSA-N
XLogP0.61
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 44717603
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
CID 175223992
CID 175223992
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
CID 10092781
(2S)-3-(4-boronophenyl)-2-(oxomethylamino)propanoic acid;fermium
CID 166490326
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid
CID 174596084
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid (CID 162690468) is (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1ccc(B(O)O)cc1F.
What is the InChIKey of (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid?
The InChIKey is CNSDXIIVMNDXCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15BFNO4/c17-12-9-11(16(21)22)6-7-13(12)18-14(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,14,18,21-22H,8H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid?
(2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid has a molecular weight of 303.10 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-borono-2-fluoroanilino)-3-phenylpropanoic acid is sourced from PubChem (CID 162690468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).