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

C27H34ClF2NO4 — CID 10346233

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

(E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride (PubChem CID 10346233) has the molecular formula C27H34ClF2NO4 and a molecular weight of 510.02 g/mol. Its IUPAC name is (E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: (E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride
• PubChem CID: 10346233
• Molecular Formula: C27H34ClF2NO4
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.21
• IUPAC Name: (E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride
• SMILES: CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(/C=C/CCC(=O)O)cc(F)c1F.Cl
• InChI: InChI=1S/C27H33F2NO4.ClH/c1-27(2,15-19-11-20-8-4-5-9-21(20)12-19)30-16-22(31)17-34-24-14-18(13-23(28)26(24)29)7-3-6-10-25(32)33;/h3-5,7-9,13-14,19,22,30-31H,6,10-12,15-17H2,1-2H3,(H,32,33);1H/b7-3+;/t22-;/m1./s1
• InChIKey: TZWXGUJMHKFUFE-RKTFFEBFSA-N
• XLogP: 5.18
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride (CID 10346233) is (E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride.

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

The canonical SMILES for (E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride is CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(/C=C/CCC(=O)O)cc(F)c1F.Cl.

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

The InChIKey is TZWXGUJMHKFUFE-RKTFFEBFSA-N. The full InChI is InChI=1S/C27H33F2NO4.ClH/c1-27(2,15-19-11-20-8-4-5-9-21(20)12-19)30-16-22(31)17-34-24-14-18(13-23(28)26(24)29)7-3-6-10-25(32)33;/h3-5,7-9,13-14,19,22,30-31H,6,10-12,15-17H2,1-2H3,(H,32,33);1H/b7-3+;/t22-;/m1./s1.

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

(E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride has a molecular weight of 510.02 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pent-4-enoic acid;hydrochloride is sourced from PubChem (CID 10346233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).