3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid

C20H25BN2O7 — CID 75298633

IUPAC3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid
SMILESO=C(NC(Cc1cccc(C(=O)O)c1O)B(O)O)c1cccc(CNCCCO)c1
InChIInChI=1S/C20H25BN2O7/c24-9-3-8-22-12-13-4-1-6-15(10-13)19(26)23-17(21(29)30)11-14-5-2-7-16(18(14)25)20(27)28/h1-2,4-7,10,17,22,24-25,29-30H,3,8-9,11-12H2,(H,23,26)(H,27,28)
InChIKeyHPZVDIWUTNPNHI-UHFFFAOYSA-N
MW416.24 g/mol
LogP-0.08
Rot. Bonds11

About 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid

3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid (PubChem CID 75298633) has the molecular formula C20H25BN2O7 and a molecular weight of 416.24 g/mol. Its IUPAC name is 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid
PubChem CID75298633
Molecular FormulaC20H25BN2O7
Molecular Weight416.24 g/mol
Exact Mass416.18
IUPAC Name3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid
SMILESO=C(NC(Cc1cccc(C(=O)O)c1O)B(O)O)c1cccc(CNCCCO)c1
InChIInChI=1S/C20H25BN2O7/c24-9-3-8-22-12-13-4-1-6-15(10-13)19(26)23-17(21(29)30)11-14-5-2-7-16(18(14)25)20(27)28/h1-2,4-7,10,17,22,24-25,29-30H,3,8-9,11-12H2,(H,23,26)(H,27,28)
InChIKeyHPZVDIWUTNPNHI-UHFFFAOYSA-N
XLogP-0.08
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid (CID 75298633) is 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid is O=C(NC(Cc1cccc(C(=O)O)c1O)B(O)O)c1cccc(CNCCCO)c1.
What is the InChIKey of 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The InChIKey is HPZVDIWUTNPNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O7/c24-9-3-8-22-12-13-4-1-6-15(10-13)19(26)23-17(21(29)30)11-14-5-2-7-16(18(14)25)20(27)28/h1-2,4-7,10,17,22,24-25,29-30H,3,8-9,11-12H2,(H,23,26)(H,27,28).
What are the key properties of 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid has a molecular weight of 416.24 g/mol, XLogP of -0.08, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-borono-2-[[3-[(3-hydroxypropylamino)methyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 75298633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).