(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

C22H23N3O9S — CID 57166899

About (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (PubChem CID 57166899) has the molecular formula C22H23N3O9S and a molecular weight of 505.51 g/mol. Its IUPAC name is (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
• PubChem CID: 57166899
• Molecular Formula: C22H23N3O9S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.12
• IUPAC Name: (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
• SMILES: CC(NC(=O)[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H23N3O9S/c1-14(21(28)33-12-15-8-4-2-5-9-15)23-19(26)18-17(20(27)25(18)35(30,31)32)24-22(29)34-13-16-10-6-3-7-11-16/h2-11,14,17-18H,12-13H2,1H3,(H,23,26)(H,24,29)(H,30,31,32)/t14?,17-,18-/m1/s1
• InChIKey: KRYHHGPUUPYKCO-KNHHTTPFSA-N
• XLogP: 0.54
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?

The IUPAC name of (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (CID 57166899) is (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

What is the SMILES notation for (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?

The canonical SMILES for (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is CC(NC(=O)[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O)C(=O)OCc1ccccc1.

What is the InChIKey of (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?

The InChIKey is KRYHHGPUUPYKCO-KNHHTTPFSA-N. The full InChI is InChI=1S/C22H23N3O9S/c1-14(21(28)33-12-15-8-4-2-5-9-15)23-19(26)18-17(20(27)25(18)35(30,31)32)24-22(29)34-13-16-10-6-3-7-11-16/h2-11,14,17-18H,12-13H2,1H3,(H,23,26)(H,24,29)(H,30,31,32)/t14?,17-,18-/m1/s1.

What are the key properties of (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?

(3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid has a molecular weight of 505.51 g/mol, XLogP of 0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-oxo-4-[(1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 57166899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).