3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid

C30H35NO6 — CID 59529371

About 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 59529371) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid
• PubChem CID: 59529371
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid
• SMILES: COCc1oc(-c2ccc(C)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
• InChI: InChI=1S/C30H35NO6/c1-20-8-10-21(11-9-20)26-18-25(27(37-26)19-35-2)29(22-6-4-3-5-7-22)36-24-14-12-23(13-15-24)30(34)31-17-16-28(32)33/h8-15,18,22,29H,3-7,16-17,19H2,1-2H3,(H,31,34)(H,32,33)
• InChIKey: GLROVFQVZWVSHV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid (CID 59529371) is 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid is COCc1oc(-c2ccc(C)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.

What is the InChIKey of 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

The InChIKey is GLROVFQVZWVSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c1-20-8-10-21(11-9-20)26-18-25(27(37-26)19-35-2)29(22-6-4-3-5-7-22)36-24-14-12-23(13-15-24)30(34)31-17-16-28(32)33/h8-15,18,22,29H,3-7,16-17,19H2,1-2H3,(H,31,34)(H,32,33).

What are the key properties of 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid?

3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 505.61 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).