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

C25H31F2NO4 — CID 46184239

IUPAC3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(O)COc1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)
InChIKeyFQJISUPNMFRIFZ-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.89
Rot. Bonds11

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

3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid (PubChem CID 46184239) has the molecular formula C25H31F2NO4 and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid
PubChem CID46184239
Molecular FormulaC25H31F2NO4
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(O)COc1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)
InChIKeyFQJISUPNMFRIFZ-UHFFFAOYSA-N
XLogP3.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

Ronacaleret
CID 10345214
SB-423562
CID 9910902
Ronacaleret Hydrochloride
CID 10345213
SB-423557
CID 10161939
Methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate
CID 13040907
ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride
CID 44536599
6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54583429
6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54586367
6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54587335
6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54587337
6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54587336
Dodecanoic acid, compd. with 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol (1:1)
CID 3036087

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid (CID 46184239) is 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid is CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1cc(CCC(=O)O)cc(F)c1F.
What is the InChIKey of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid?
The InChIKey is FQJISUPNMFRIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid?
3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid has a molecular weight of 447.52 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 46184239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).