4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid

C20H18N2O5 — CID 90427679

IUPAC4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
SMILESCc1noc(-c2ccc(C(=O)O)cc2)c1NC(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C20H18N2O5/c1-12-17(21-20(25)26-13(2)14-6-4-3-5-7-14)18(27-22-12)15-8-10-16(11-9-15)19(23)24/h3-11,13H,1-2H3,(H,21,25)(H,23,24)/t13-/m0/s1
InChIKeyVBJYRXVTZPZHKJ-ZDUSSCGKSA-N
MW366.37 g/mol
LogP4.66
Rot. Bonds5

About 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid

4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid (PubChem CID 90427679) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
PubChem CID90427679
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
SMILESCc1noc(-c2ccc(C(=O)O)cc2)c1NC(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C20H18N2O5/c1-12-17(21-20(25)26-13(2)14-6-4-3-5-7-14)18(27-22-12)15-8-10-16(11-9-15)19(23)24/h3-11,13H,1-2H3,(H,21,25)(H,23,24)/t13-/m0/s1
InChIKeyVBJYRXVTZPZHKJ-ZDUSSCGKSA-N
XLogP4.66
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid (CID 90427679) is 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid is Cc1noc(-c2ccc(C(=O)O)cc2)c1NC(=O)O[C@@H](C)c1ccccc1.
What is the InChIKey of 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is VBJYRXVTZPZHKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-17(21-20(25)26-13(2)14-6-4-3-5-7-14)18(27-22-12)15-8-10-16(11-9-15)19(23)24/h3-11,13H,1-2H3,(H,21,25)(H,23,24)/t13-/m0/s1.
What are the key properties of 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid?
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 90427679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).