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

C27H35F2NO4 — CID 10255827

IUPAC5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCCCC(=O)O)cc(F)c1F
InChIInChI=1S/C27H35F2NO4/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/h4-5,8-9,13-14,19,22,30-31H,3,6-7,10-12,15-17H2,1-2H3,(H,32,33)/t22-/m1/s1
InChIKeyNWXSXGPPXUWQIZ-JOCHJYFZSA-N
MW475.58 g/mol
LogP4.68
Rot. Bonds13

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

5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid (PubChem CID 10255827) has the molecular formula C27H35F2NO4 and a molecular weight of 475.58 g/mol. Its IUPAC name is 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid
PubChem CID10255827
Molecular FormulaC27H35F2NO4
Molecular Weight475.58 g/mol
Exact Mass475.25
IUPAC Name5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCCCC(=O)O)cc(F)c1F
InChIInChI=1S/C27H35F2NO4/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/h4-5,8-9,13-14,19,22,30-31H,3,6-7,10-12,15-17H2,1-2H3,(H,32,33)/t22-/m1/s1
InChIKeyNWXSXGPPXUWQIZ-JOCHJYFZSA-N
XLogP4.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid?
The IUPAC name of 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid (CID 10255827) is 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid.
What is the SMILES notation for 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid?
The canonical SMILES for 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid is CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCCCC(=O)O)cc(F)c1F.
What is the InChIKey of 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid?
The InChIKey is NWXSXGPPXUWQIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35F2NO4/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/h4-5,8-9,13-14,19,22,30-31H,3,6-7,10-12,15-17H2,1-2H3,(H,32,33)/t22-/m1/s1.
What are the key properties of 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid?
5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid has a molecular weight of 475.58 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]pentanoic acid is sourced from PubChem (CID 10255827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).