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

C22H23BN2O7 — CID 159452653

IUPAC3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid
SMILESCc1cc(CCc2cccc(C(=O)N[C@@H](Cc3cccc(C(=O)O)c3O)B(O)O)c2)no1
InChIInChI=1S/C22H23BN2O7/c1-13-10-17(25-32-13)9-8-14-4-2-6-16(11-14)21(27)24-19(23(30)31)12-15-5-3-7-18(20(15)26)22(28)29/h2-7,10-11,19,26,30-31H,8-9,12H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
InChIKeyMSJPCKWVULCRBP-IBGZPJMESA-N
MW438.25 g/mol
LogP1.53
Rot. Bonds9

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

3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid (PubChem CID 159452653) has the molecular formula C22H23BN2O7 and a molecular weight of 438.25 g/mol. Its IUPAC name is 3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid
PubChem CID159452653
Molecular FormulaC22H23BN2O7
Molecular Weight438.25 g/mol
Exact Mass438.16
IUPAC Name3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid
SMILESCc1cc(CCc2cccc(C(=O)N[C@@H](Cc3cccc(C(=O)O)c3O)B(O)O)c2)no1
InChIInChI=1S/C22H23BN2O7/c1-13-10-17(25-32-13)9-8-14-4-2-6-16(11-14)21(27)24-19(23(30)31)12-15-5-3-7-18(20(15)26)22(28)29/h2-7,10-11,19,26,30-31H,8-9,12H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
InChIKeyMSJPCKWVULCRBP-IBGZPJMESA-N
XLogP1.53
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid (CID 159452653) is 3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid is Cc1cc(CCc2cccc(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-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
The InChIKey is MSJPCKWVULCRBP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23BN2O7/c1-13-10-17(25-32-13)9-8-14-4-2-6-16(11-14)21(27)24-19(23(30)31)12-15-5-3-7-18(20(15)26)22(28)29/h2-7,10-11,19,26,30-31H,8-9,12H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1.
What are the key properties of 3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid?
3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid has a molecular weight of 438.25 g/mol, XLogP of 1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-borono-2-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 159452653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).