2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C39H37N2O8P — CID 87901982

About 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 87901982) has the molecular formula C39H37N2O8P and a molecular weight of 692.71 g/mol. Its IUPAC name is 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• PubChem CID: 87901982
• Molecular Formula: C39H37N2O8P
• Molecular Weight: 692.71 g/mol
• Exact Mass: 692.23
• IUPAC Name: 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1cccc(C(=O)NC)c1
• InChI: InChI=1S/C39H37N2O8P/c1-4-23-48-39(47)49-26(2)34-32(25-33(42)27-15-14-16-28(24-27)35(43)40-3)41(36(34)44)37(38(45)46)50(29-17-8-5-9-18-29,30-19-10-6-11-20-30)31-21-12-7-13-22-31/h4-22,24,26,32,34H,1,23,25H2,2-3H3,(H,40,43)(H,45,46)/t26-,32-,34-/m1/s1
• InChIKey: CSSQQGHSESFLBH-MPUVIPRMSA-N
• XLogP: 4.38
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 87901982) is 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

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

The canonical SMILES for 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1cccc(C(=O)NC)c1.

What is the InChIKey of 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?

The InChIKey is CSSQQGHSESFLBH-MPUVIPRMSA-N. The full InChI is InChI=1S/C39H37N2O8P/c1-4-23-48-39(47)49-26(2)34-32(25-33(42)27-15-14-16-28(24-27)35(43)40-3)41(36(34)44)37(38(45)46)50(29-17-8-5-9-18-29,30-19-10-6-11-20-30)31-21-12-7-13-22-31/h4-22,24,26,32,34H,1,23,25H2,2-3H3,(H,40,43)(H,45,46)/t26-,32-,34-/m1/s1.

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

2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 692.71 g/mol, XLogP of 4.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 87901982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).