(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C28H29N3O10S — CID 22770433

About (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 22770433) has the molecular formula C28H29N3O10S and a molecular weight of 599.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
• PubChem CID: 22770433
• Molecular Formula: C28H29N3O10S
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.16
• IUPAC Name: (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
• SMILES: COC(=O)CCSC1C(NC(=O)C(OC=O)c2ccccc2)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(C)C
• InChI: InChI=1S/C28H29N3O10S/c1-17(2)23(28(36)40-15-18-9-11-20(12-10-18)31(37)38)30-26(35)22(27(30)42-14-13-21(33)39-3)29-25(34)24(41-16-32)19-7-5-4-6-8-19/h4-12,16,22,24,27H,13-15H2,1-3H3,(H,29,34)
• InChIKey: MDGXCJOXEPNMCK-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 171.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 22770433) is (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)CCSC1C(NC(=O)C(OC=O)c2ccccc2)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(C)C.

What is the InChIKey of (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

The InChIKey is MDGXCJOXEPNMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O10S/c1-17(2)23(28(36)40-15-18-9-11-20(12-10-18)31(37)38)30-26(35)22(27(30)42-14-13-21(33)39-3)29-25(34)24(41-16-32)19-7-5-4-6-8-19/h4-12,16,22,24,27H,13-15H2,1-3H3,(H,29,34).

What are the key properties of (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?

(4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 599.62 g/mol, XLogP of 2.80, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[3-[(2-formyloxy-2-phenylacetyl)amino]-2-(3-methoxy-3-oxopropyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 22770433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).