2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid

C19H20B2F2N2O8 — CID 163369841

IUPAC2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid
SMILESO=C(O)CN(CCCNC(=O)c1cc(F)cc(B(O)O)c1)C(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C19H20B2F2N2O8/c22-15-6-11(4-13(8-15)20(30)31)18(28)24-2-1-3-25(10-17(26)27)19(29)12-5-14(21(32)33)9-16(23)7-12/h4-9,30-33H,1-3,10H2,(H,24,28)(H,26,27)
InChIKeyDXUANLVYMYUWMJ-UHFFFAOYSA-N
MW464.00 g/mol
LogP-2.33
Rot. Bonds10

About 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid

2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid (PubChem CID 163369841) has the molecular formula C19H20B2F2N2O8 and a molecular weight of 464.00 g/mol. Its IUPAC name is 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid
PubChem CID163369841
Molecular FormulaC19H20B2F2N2O8
Molecular Weight464.00 g/mol
Exact Mass464.14
IUPAC Name2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid
SMILESO=C(O)CN(CCCNC(=O)c1cc(F)cc(B(O)O)c1)C(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C19H20B2F2N2O8/c22-15-6-11(4-13(8-15)20(30)31)18(28)24-2-1-3-25(10-17(26)27)19(29)12-5-14(21(32)33)9-16(23)7-12/h4-9,30-33H,1-3,10H2,(H,24,28)(H,26,27)
InChIKeyDXUANLVYMYUWMJ-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-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid with MolForge

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Related Compounds

2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163369806
2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 156876052
4-[(3,5-difluorobenzoyl)amino]butanoic acid
CID 16769702
[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164711167
[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
CID 44717543
3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide
CID 118731888
3,5-difluoro-N-[3-(methylamino)propyl]benzamide
CID 43600831
[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
CID 134068208
2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid
CID 11767085
2-[[2-[(3-fluorobenzoyl)amino]acetyl]-propylamino]acetic acid
CID 61011831
5-fluoro-N-(6-hydroxyhexyl)-2-methylbenzamide
CID 103919616
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892

Frequently Asked Questions

What is the IUPAC name of 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid?
The IUPAC name of 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid (CID 163369841) is 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid?
The canonical SMILES for 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid is O=C(O)CN(CCCNC(=O)c1cc(F)cc(B(O)O)c1)C(=O)c1cc(F)cc(B(O)O)c1.
What is the InChIKey of 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid?
The InChIKey is DXUANLVYMYUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20B2F2N2O8/c22-15-6-11(4-13(8-15)20(30)31)18(28)24-2-1-3-25(10-17(26)27)19(29)12-5-14(21(32)33)9-16(23)7-12/h4-9,30-33H,1-3,10H2,(H,24,28)(H,26,27).
What are the key properties of 2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid?
2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-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-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid is sourced from PubChem (CID 163369841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).