(2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid

C26H32N3O8+ — CID 139485303

About (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid (PubChem CID 139485303) has the molecular formula C26H32N3O8+ and a molecular weight of 514.56 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid
• PubChem CID: 139485303
• Molecular Formula: C26H32N3O8+
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.22
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid
• SMILES: COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
• InChI: InChI=1S/C26H31N3O8/c1-17(30)22(24(32)33)27-23(31)19-11-8-13-28(15-19)16-37-26(35)29-14-7-6-12-20(29)21(25(34)36-2)18-9-4-3-5-10-18/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33)/p+1/t17-,20-,21-,22+/m1/s1
• InChIKey: BGGDMZSZUZNRLD-CIQXWFTPSA-O
• XLogP: 1.44
• TPSA: 146.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	1.44
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,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid (CID 139485303) is (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid.

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

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid is COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.

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

The InChIKey is BGGDMZSZUZNRLD-CIQXWFTPSA-O. The full InChI is InChI=1S/C26H31N3O8/c1-17(30)22(24(32)33)27-23(31)19-11-8-13-28(15-19)16-37-26(35)29-14-7-6-12-20(29)21(25(34)36-2)18-9-4-3-5-10-18/h3-5,8-11,13,15,17,20-22,30H,6-7,12,14,16H2,1-2H3,(H-,27,31,32,33)/p+1/t17-,20-,21-,22+/m1/s1.

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

(2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid has a molecular weight of 514.56 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 139485303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).