3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid

C21H24N2O6 — CID 45375919

IUPAC3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid
SMILESCC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C21H24N2O6/c1-21(2,9-12-4-3-5-13(8-12)20(27)28)22-10-16(25)14-6-7-15(24)18-19(14)29-11-17(26)23-18/h3-8,16,22,24-25H,9-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyUICJAHNVFDQTOS-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.07
Rot. Bonds7

About 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid

3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid (PubChem CID 45375919) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid
PubChem CID45375919
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid
SMILESCC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C21H24N2O6/c1-21(2,9-12-4-3-5-13(8-12)20(27)28)22-10-16(25)14-6-7-15(24)18-19(14)29-11-17(26)23-18/h3-8,16,22,24-25H,9-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyUICJAHNVFDQTOS-UHFFFAOYSA-N
XLogP2.07
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid?
The IUPAC name of 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid (CID 45375919) is 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid is CC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid?
The InChIKey is UICJAHNVFDQTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,9-12-4-3-5-13(8-12)20(27)28)22-10-16(25)14-6-7-15(24)18-19(14)29-11-17(26)23-18/h3-8,16,22,24-25H,9-11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid?
3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid has a molecular weight of 400.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]benzoic acid is sourced from PubChem (CID 45375919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).