2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C37H37N2O6P — CID 87902101

About 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 87902101) has the molecular formula C37H37N2O6P and a molecular weight of 636.69 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• PubChem CID: 87902101
• Molecular Formula: C37H37N2O6P
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.24
• IUPAC Name: 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• SMILES: CCCNC(=O)c1cccc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C37H37N2O6P/c1-3-22-38-34(42)27-15-13-14-26(23-27)32(41)24-31-33(25(2)40)35(43)39(31)36(37(44)45)46(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h4-21,23,25,31,33,40H,3,22,24H2,1-2H3,(H,38,42)(H,44,45)/t25-,31-,33-/m1/s1
• InChIKey: KOHNAKDLWFZGIS-ZGYFODEFSA-N
• XLogP: 3.82
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The IUPAC name of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 87902101) is 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

What is the SMILES notation for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The canonical SMILES for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is CCCNC(=O)c1cccc(C(=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The InChIKey is KOHNAKDLWFZGIS-ZGYFODEFSA-N. The full InChI is InChI=1S/C37H37N2O6P/c1-3-22-38-34(42)27-15-13-14-26(23-27)32(41)24-31-33(25(2)40)35(43)39(31)36(37(44)45)46(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h4-21,23,25,31,33,40H,3,22,24H2,1-2H3,(H,38,42)(H,44,45)/t25-,31-,33-/m1/s1.

What are the key properties of 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 636.69 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 87902101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).