3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid

C20H23BN2O8 — CID 87449061

IUPAC3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid
SMILESO=COc1c(C[C@H](NC(=O)c2cccc(CNCCO)c2)B(O)O)cccc1C(=O)O
InChIInChI=1S/C20H23BN2O8/c24-8-7-22-11-13-3-1-5-15(9-13)19(26)23-17(21(29)30)10-14-4-2-6-16(20(27)28)18(14)31-12-25/h1-6,9,12,17,22,24,29-30H,7-8,10-11H2,(H,23,26)(H,27,28)/t17-/m0/s1
InChIKeyHGTSGORTTPWNTR-KRWDZBQOSA-N
MW430.22 g/mol
LogP-0.64
Rot. Bonds12

About 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid

3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid (PubChem CID 87449061) has the molecular formula C20H23BN2O8 and a molecular weight of 430.22 g/mol. Its IUPAC name is 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid
PubChem CID87449061
Molecular FormulaC20H23BN2O8
Molecular Weight430.22 g/mol
Exact Mass430.15
IUPAC Name3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid
SMILESO=COc1c(C[C@H](NC(=O)c2cccc(CNCCO)c2)B(O)O)cccc1C(=O)O
InChIInChI=1S/C20H23BN2O8/c24-8-7-22-11-13-3-1-5-15(9-13)19(26)23-17(21(29)30)10-14-4-2-6-16(20(27)28)18(14)31-12-25/h1-6,9,12,17,22,24,29-30H,7-8,10-11H2,(H,23,26)(H,27,28)/t17-/m0/s1
InChIKeyHGTSGORTTPWNTR-KRWDZBQOSA-N
XLogP-0.64
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.22
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid?
The IUPAC name of 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid (CID 87449061) is 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid.
What is the SMILES notation for 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid?
The canonical SMILES for 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid is O=COc1c(C[C@H](NC(=O)c2cccc(CNCCO)c2)B(O)O)cccc1C(=O)O.
What is the InChIKey of 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid?
The InChIKey is HGTSGORTTPWNTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23BN2O8/c24-8-7-22-11-13-3-1-5-15(9-13)19(26)23-17(21(29)30)10-14-4-2-6-16(20(27)28)18(14)31-12-25/h1-6,9,12,17,22,24,29-30H,7-8,10-11H2,(H,23,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid?
3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid has a molecular weight of 430.22 g/mol, XLogP of -0.64, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid is sourced from PubChem (CID 87449061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).