2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole

C20H23N3O8 — CID 22165684

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole
SMILESCC(C)C(c1noc2ccccc12)n1ccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H15N3O.C6H8O7/c1-10(2)14(17-8-7-15-9-17)13-11-5-3-4-6-12(11)18-16-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,14H,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZGIJGKZVFNHFNZ-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.02
Rot. Bonds8

About 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole

2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole (PubChem CID 22165684) has the molecular formula C20H23N3O8 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole
PubChem CID22165684
Molecular FormulaC20H23N3O8
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole
SMILESCC(C)C(c1noc2ccccc12)n1ccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H15N3O.C6H8O7/c1-10(2)14(17-8-7-15-9-17)13-11-5-3-4-6-12(11)18-16-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,14H,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZGIJGKZVFNHFNZ-UHFFFAOYSA-N
XLogP2.02
TPSA175.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole (CID 22165684) is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole is CC(C)C(c1noc2ccccc12)n1ccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole?
The InChIKey is ZGIJGKZVFNHFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O.C6H8O7/c1-10(2)14(17-8-7-15-9-17)13-11-5-3-4-6-12(11)18-16-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,14H,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole?
2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole has a molecular weight of 433.42 g/mol, XLogP of 2.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole is sourced from PubChem (CID 22165684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).