(3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid

C29H44N2O6 — CID 175385859

About (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid

(3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid (PubChem CID 175385859) has the molecular formula C29H44N2O6 and a molecular weight of 516.68 g/mol. Its IUPAC name is (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid
• PubChem CID: 175385859
• Molecular Formula: C29H44N2O6
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.32
• IUPAC Name: (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid
• SMILES: Cc1ccccc1C1=CC=CC(OCCCNCC(O)CO)(OCCCN2CCC[C@H](C(=O)O)C2)C1C
• InChI: InChI=1S/C29H44N2O6/c1-22-9-3-4-11-26(22)27-12-5-13-29(23(27)2,36-17-7-14-30-19-25(33)21-32)37-18-8-16-31-15-6-10-24(20-31)28(34)35/h3-5,9,11-13,23-25,30,32-33H,6-8,10,14-21H2,1-2H3,(H,34,35)/t23?,24-,25?,29?/m0/s1
• InChIKey: VNZFXBZHQXLUDO-ZXWNJSKDSA-N
• XLogP: 2.83
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid (CID 175385859) is (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid is Cc1ccccc1C1=CC=CC(OCCCNCC(O)CO)(OCCCN2CCC[C@H](C(=O)O)C2)C1C.

What is the InChIKey of (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid?

The InChIKey is VNZFXBZHQXLUDO-ZXWNJSKDSA-N. The full InChI is InChI=1S/C29H44N2O6/c1-22-9-3-4-11-26(22)27-12-5-13-29(23(27)2,36-17-7-14-30-19-25(33)21-32)37-18-8-16-31-15-6-10-24(20-31)28(34)35/h3-5,9,11-13,23-25,30,32-33H,6-8,10,14-21H2,1-2H3,(H,34,35)/t23?,24-,25?,29?/m0/s1.

What are the key properties of (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid?

(3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid has a molecular weight of 516.68 g/mol, XLogP of 2.83, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[1-[3-(2,3-dihydroxypropylamino)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 175385859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).