2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid

C19H20B2F2N2O8 — CID 156876052

IUPAC2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
SMILESO=C(O)CN(CCCNC(=O)c1ccc(B(O)O)c(F)c1)C(=O)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C19H20B2F2N2O8/c22-15-8-11(2-4-13(15)20(30)31)18(28)24-6-1-7-25(10-17(26)27)19(29)12-3-5-14(21(32)33)16(23)9-12/h2-5,8-9,30-33H,1,6-7,10H2,(H,24,28)(H,26,27)
InChIKeyVBWQPQZHXIBAFJ-UHFFFAOYSA-N
MW464.00 g/mol
LogP-2.33
Rot. Bonds10

About 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid

2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid (PubChem CID 156876052) has the molecular formula C19H20B2F2N2O8 and a molecular weight of 464.00 g/mol. Its IUPAC name is 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
PubChem CID156876052
Molecular FormulaC19H20B2F2N2O8
Molecular Weight464.00 g/mol
Exact Mass464.14
IUPAC Name2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
SMILESO=C(O)CN(CCCNC(=O)c1ccc(B(O)O)c(F)c1)C(=O)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C19H20B2F2N2O8/c22-15-8-11(2-4-13(15)20(30)31)18(28)24-6-1-7-25(10-17(26)27)19(29)12-3-5-14(21(32)33)16(23)9-12/h2-5,8-9,30-33H,1,6-7,10H2,(H,24,28)(H,26,27)
InChIKeyVBWQPQZHXIBAFJ-UHFFFAOYSA-N
XLogP-2.33
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid with MolForge

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Related Compounds

2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 163369841
[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
CID 57497293
2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid
CID 11767085
(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid
CID 142587652
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid
CID 172746463
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid
CID 174075137

Frequently Asked Questions

What is the IUPAC name of 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid?
The IUPAC name of 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid (CID 156876052) is 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid?
The canonical SMILES for 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid is O=C(O)CN(CCCNC(=O)c1ccc(B(O)O)c(F)c1)C(=O)c1ccc(B(O)O)c(F)c1.
What is the InChIKey of 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid?
The InChIKey is VBWQPQZHXIBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20B2F2N2O8/c22-15-8-11(2-4-13(15)20(30)31)18(28)24-6-1-7-25(10-17(26)27)19(29)12-3-5-14(21(32)33)16(23)9-12/h2-5,8-9,30-33H,1,6-7,10H2,(H,24,28)(H,26,27).
What are the key properties of 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid?
2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid has a molecular weight of 464.00 g/mol, XLogP of -2.33, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid is sourced from PubChem (CID 156876052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).