3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid

C22H22BNO6 — CID 71562533

IUPAC3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid
SMILESCCOc1ccc2ccccc2c1C(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C22H22BNO6/c1-2-30-18-11-10-15-7-3-4-9-17(15)20(18)21(25)24-19(23(28)29)13-14-6-5-8-16(12-14)22(26)27/h3-12,19,28-29H,2,13H2,1H3,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyMEFLMETXGJZGFU-IBGZPJMESA-N
MW407.23 g/mol
LogP2.29
Rot. Bonds8

About 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid

3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid (PubChem CID 71562533) has the molecular formula C22H22BNO6 and a molecular weight of 407.23 g/mol. Its IUPAC name is 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid
PubChem CID71562533
Molecular FormulaC22H22BNO6
Molecular Weight407.23 g/mol
Exact Mass407.15
IUPAC Name3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid
SMILESCCOc1ccc2ccccc2c1C(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C22H22BNO6/c1-2-30-18-11-10-15-7-3-4-9-17(15)20(18)21(25)24-19(23(28)29)13-14-6-5-8-16(12-14)22(26)27/h3-12,19,28-29H,2,13H2,1H3,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyMEFLMETXGJZGFU-IBGZPJMESA-N
XLogP2.29
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid (CID 71562533) is 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid is CCOc1ccc2ccccc2c1C(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O.
What is the InChIKey of 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is MEFLMETXGJZGFU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22BNO6/c1-2-30-18-11-10-15-7-3-4-9-17(15)20(18)21(25)24-19(23(28)29)13-14-6-5-8-16(12-14)22(26)27/h3-12,19,28-29H,2,13H2,1H3,(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid?
3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 407.23 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 71562533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).