(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

C30H30N4O7S — CID 67593930

About (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 67593930) has the molecular formula C30H30N4O7S and a molecular weight of 590.66 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 67593930
• Molecular Formula: C30H30N4O7S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.18
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1S(=O)NCc1ccccc1
• InChI: InChI=1S/C30H30N4O7S/c1-20(2)27(30(37)41-19-23-13-15-24(16-14-23)34(38)39)33-28(36)26(32-25(35)17-21-9-5-3-6-10-21)29(33)42(40)31-18-22-11-7-4-8-12-22/h3-16,26-27,29,31H,1,17-19H2,2H3,(H,32,35)/t26-,27?,29-,42?/m1/s1
• InChIKey: SWTVFVDKDSMRNM-ARHRLBAASA-N
• XLogP: 2.93
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (CID 67593930) is (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@H]1S(=O)NCc1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is SWTVFVDKDSMRNM-ARHRLBAASA-N. The full InChI is InChI=1S/C30H30N4O7S/c1-20(2)27(30(37)41-19-23-13-15-24(16-14-23)34(38)39)33-28(36)26(32-25(35)17-21-9-5-3-6-10-21)29(33)42(40)31-18-22-11-7-4-8-12-22/h3-16,26-27,29,31H,1,17-19H2,2H3,(H,32,35)/t26-,27?,29-,42?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 590.66 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 67593930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).