2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid

C24H22N4O9 — CID 136625641

About 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid

2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid (PubChem CID 136625641) has the molecular formula C24H22N4O9 and a molecular weight of 510.46 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
• PubChem CID: 136625641
• Molecular Formula: C24H22N4O9
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
• SMILES: CC(=O)O[C@@H](C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)[C@H]1OCCN(c2cccc(CC(=O)O)c2)C1=O
• InChI: InChI=1S/C24H22N4O9/c1-13(29)36-19(22(32)25-16-7-5-15(6-8-16)21-26-24(34)37-27-21)20-23(33)28(9-10-35-20)17-4-2-3-14(11-17)12-18(30)31/h2-8,11,19-20H,9-10,12H2,1H3,(H,25,32)(H,30,31)(H,26,27,34)/t19-,20-/m1/s1
• InChIKey: OVLOZNPMPMVJGV-WOJBJXKFSA-N
• XLogP: 0.96
• TPSA: 181.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid (CID 136625641) is 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid is CC(=O)O[C@@H](C(=O)Nc1ccc(-c2noc(=O)[nH]2)cc1)[C@H]1OCCN(c2cccc(CC(=O)O)c2)C1=O.

What is the InChIKey of 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?

The InChIKey is OVLOZNPMPMVJGV-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H22N4O9/c1-13(29)36-19(22(32)25-16-7-5-15(6-8-16)21-26-24(34)37-27-21)20-23(33)28(9-10-35-20)17-4-2-3-14(11-17)12-18(30)31/h2-8,11,19-20H,9-10,12H2,1H3,(H,25,32)(H,30,31)(H,26,27,34)/t19-,20-/m1/s1.

What are the key properties of 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid?

2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid has a molecular weight of 510.46 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 136625641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).