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

C27H33N4O8+ — CID 71498597

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

(2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 71498597) has the molecular formula C27H33N4O8+ and a molecular weight of 541.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 71498597
• Molecular Formula: C27H33N4O8+
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.23
• IUPAC Name: (2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NCC(=O)N[C@@H](C)C(=O)O)c1
• InChI: InChI=1S/C27H32N4O8/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)/p+1/t18-,21?,23?/m0/s1
• InChIKey: HAVBDSUEQHMINH-RHKCVOJBSA-O
• XLogP: 1.20
• TPSA: 155.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	1.20
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 (2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid (CID 71498597) is (2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid.

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

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

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

The InChIKey is HAVBDSUEQHMINH-RHKCVOJBSA-O. The full InChI is InChI=1S/C27H32N4O8/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)/p+1/t18-,21?,23?/m0/s1.

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

(2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 541.58 g/mol, XLogP of 1.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 71498597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).