2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride

C27H33ClN4O8 — CID 169425588

About 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride

2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride (PubChem CID 169425588) has the molecular formula C27H33ClN4O8 and a molecular weight of 577.03 g/mol. Its IUPAC name is 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride.

Molecular Properties

• Compound Name: 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride
• PubChem CID: 169425588
• Molecular Formula: C27H33ClN4O8
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride
• SMILES: COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NCC(=O)NC(C)C(=O)O)c1.[Cl-]
• InChI: InChI=1S/C27H32N4O8.ClH/c1-18(25(34)35)29-22(32)15-28-24(33)20-11-8-13-30(16-20)17-39-27(37)31-14-7-6-12-21(31)23(26(36)38-2)19-9-4-3-5-10-19;/h3-5,8-11,13,16,18,21,23H,6-7,12,14-15,17H2,1-2H3,(H2-,28,29,32,33,34,35);1H
• InChIKey: ZOGGDSHZYBEVOE-UHFFFAOYSA-N
• XLogP: -1.80
• TPSA: 155.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride?

The IUPAC name of 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride (CID 169425588) is 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride.

What is the SMILES notation for 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride?

The canonical SMILES for 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride is COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NCC(=O)NC(C)C(=O)O)c1.[Cl-].

What is the InChIKey of 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride?

The InChIKey is ZOGGDSHZYBEVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O8.ClH/c1-18(25(34)35)29-22(32)15-28-24(33)20-11-8-13-30(16-20)17-39-27(37)31-14-7-6-12-21(31)23(26(36)38-2)19-9-4-3-5-10-19;/h3-5,8-11,13,16,18,21,23H,6-7,12,14-15,17H2,1-2H3,(H2-,28,29,32,33,34,35);1H.

What are the key properties of 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride?

2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride has a molecular weight of 577.03 g/mol, XLogP of -1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride is sourced from PubChem (CID 169425588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).