3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid

C19H18BN3O7 — CID 67534363

IUPAC3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid
SMILESCc1nc(-c2cccc(C(=O)N[C@@H](Cc3cccc(C(=O)O)c3O)B(O)O)c2)no1
InChIInChI=1S/C19H18BN3O7/c1-10-21-17(23-30-10)12-5-2-6-13(8-12)18(25)22-15(20(28)29)9-11-4-3-7-14(16(11)24)19(26)27/h2-8,15,24,28-29H,9H2,1H3,(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyJZATUCJXVHSMMO-HNNXBMFYSA-N
MW411.18 g/mol
LogP0.80
Rot. Bonds7

About 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid

3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid (PubChem CID 67534363) has the molecular formula C19H18BN3O7 and a molecular weight of 411.18 g/mol. Its IUPAC name is 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid
PubChem CID67534363
Molecular FormulaC19H18BN3O7
Molecular Weight411.18 g/mol
Exact Mass411.12
IUPAC Name3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid
SMILESCc1nc(-c2cccc(C(=O)N[C@@H](Cc3cccc(C(=O)O)c3O)B(O)O)c2)no1
InChIInChI=1S/C19H18BN3O7/c1-10-21-17(23-30-10)12-5-2-6-13(8-12)18(25)22-15(20(28)29)9-11-4-3-7-14(16(11)24)19(26)27/h2-8,15,24,28-29H,9H2,1H3,(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyJZATUCJXVHSMMO-HNNXBMFYSA-N
XLogP0.80
TPSA166.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid (CID 67534363) is 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid is Cc1nc(-c2cccc(C(=O)N[C@@H](Cc3cccc(C(=O)O)c3O)B(O)O)c2)no1.
What is the InChIKey of 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The InChIKey is JZATUCJXVHSMMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18BN3O7/c1-10-21-17(23-30-10)12-5-2-6-13(8-12)18(25)22-15(20(28)29)9-11-4-3-7-14(16(11)24)19(26)27/h2-8,15,24,28-29H,9H2,1H3,(H,22,25)(H,26,27)/t15-/m0/s1.
What are the key properties of 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid has a molecular weight of 411.18 g/mol, XLogP of 0.80, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67534363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).