4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid

C23H23N3O6 — CID 134354057

IUPAC4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid
SMILESC[C@H](COc1ccc(C(=O)O)cc1N(C)C=O)NC(=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C23H23N3O6/c1-15(13-31-21-9-8-17(23(29)30)11-20(21)26(2)14-27)24-22(28)19-12-18(32-25-19)10-16-6-4-3-5-7-16/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,24,28)(H,29,30)/t15-/m1/s1
InChIKeyXPEPVLDQULHKQR-OAHLLOKOSA-N
MW437.45 g/mol
LogP2.75
Rot. Bonds10

About 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid

4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid (PubChem CID 134354057) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid
PubChem CID134354057
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid
SMILESC[C@H](COc1ccc(C(=O)O)cc1N(C)C=O)NC(=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C23H23N3O6/c1-15(13-31-21-9-8-17(23(29)30)11-20(21)26(2)14-27)24-22(28)19-12-18(32-25-19)10-16-6-4-3-5-7-16/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,24,28)(H,29,30)/t15-/m1/s1
InChIKeyXPEPVLDQULHKQR-OAHLLOKOSA-N
XLogP2.75
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid?
The IUPAC name of 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid (CID 134354057) is 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid is C[C@H](COc1ccc(C(=O)O)cc1N(C)C=O)NC(=O)c1cc(Cc2ccccc2)on1.
What is the InChIKey of 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid?
The InChIKey is XPEPVLDQULHKQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-15(13-31-21-9-8-17(23(29)30)11-20(21)26(2)14-27)24-22(28)19-12-18(32-25-19)10-16-6-4-3-5-7-16/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,24,28)(H,29,30)/t15-/m1/s1.
What are the key properties of 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid?
4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid has a molecular weight of 437.45 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]propoxy]-3-[formyl(methyl)amino]benzoic acid is sourced from PubChem (CID 134354057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).