2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C32H41NO9 — CID 24858428

About 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 24858428) has the molecular formula C32H41NO9 and a molecular weight of 583.68 g/mol. Its IUPAC name is 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• PubChem CID: 24858428
• Molecular Formula: C32H41NO9
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.28
• IUPAC Name: 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1ccc(OCC(=O)O)cc1
• InChI: InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-18-8-7-9-24(33)31(38)42-25(22-12-14-23(15-13-22)41-20-28(34)35)16-10-21-11-17-26(39-4)27(19-21)40-5/h11-15,17,19,24-25H,6-10,16,18,20H2,1-5H3,(H,34,35)/t24-,25-/m0/s1
• InChIKey: MCCKHKQCQVTLKS-DQEYMECFSA-N
• XLogP: 4.77
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 24858428) is 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1ccc(OCC(=O)O)cc1.

What is the InChIKey of 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The InChIKey is MCCKHKQCQVTLKS-DQEYMECFSA-N. The full InChI is InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-18-8-7-9-24(33)31(38)42-25(22-12-14-23(15-13-22)41-20-28(34)35)16-10-21-11-17-26(39-4)27(19-21)40-5/h11-15,17,19,24-25H,6-10,16,18,20H2,1-5H3,(H,34,35)/t24-,25-/m0/s1.

What are the key properties of 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 583.68 g/mol, XLogP of 4.77, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 24858428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).