3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid

C27H33F2NO4 — CID 68768554

About 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid

3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid (PubChem CID 68768554) has the molecular formula C27H33F2NO4 and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid
• PubChem CID: 68768554
• Molecular Formula: C27H33F2NO4
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.24
• IUPAC Name: 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid
• SMILES: C=CC(CC(=O)O)c1cc(F)c(F)c(OC[C@@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
• InChI: InChI=1S/C27H33F2NO4/c1-4-18(13-25(32)33)21-11-23(28)26(29)24(12-21)34-16-22(31)15-30-27(2,3)14-17-9-19-7-5-6-8-20(19)10-17/h4-8,11-12,17-18,22,30-31H,1,9-10,13-16H2,2-3H3,(H,32,33)/t18?,22-/m0/s1
• InChIKey: VNKIXRFKWKUQOH-YSYXNDDBSA-N
• XLogP: 4.62
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid?

The IUPAC name of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid (CID 68768554) is 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid.

What is the SMILES notation for 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid?

The canonical SMILES for 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid is C=CC(CC(=O)O)c1cc(F)c(F)c(OC[C@@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.

What is the InChIKey of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid?

The InChIKey is VNKIXRFKWKUQOH-YSYXNDDBSA-N. The full InChI is InChI=1S/C27H33F2NO4/c1-4-18(13-25(32)33)21-11-23(28)26(29)24(12-21)34-16-22(31)15-30-27(2,3)14-17-9-19-7-5-6-8-20(19)10-17/h4-8,11-12,17-18,22,30-31H,1,9-10,13-16H2,2-3H3,(H,32,33)/t18?,22-/m0/s1.

What are the key properties of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid?

3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid has a molecular weight of 473.56 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid is sourced from PubChem (CID 68768554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).