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

C25H32ClNO4 — CID 68770058

IUPAC3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(Cl)c(CCC(=O)O)c1
InChIInChI=1S/C25H32ClNO4/c1-25(2,14-17-11-18-5-3-4-6-19(18)12-17)27-15-21(28)16-31-22-8-9-23(26)20(13-22)7-10-24(29)30/h3-6,8-9,13,17,21,27-28H,7,10-12,14-16H2,1-2H3,(H,29,30)
InChIKeyWIOSTMIYJGYGQM-UHFFFAOYSA-N
MW445.99 g/mol
LogP4.27
Rot. Bonds11

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

3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid (PubChem CID 68770058) has the molecular formula C25H32ClNO4 and a molecular weight of 445.99 g/mol. Its IUPAC name is 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
PubChem CID68770058
Molecular FormulaC25H32ClNO4
Molecular Weight445.99 g/mol
Exact Mass445.20
IUPAC Name3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(Cl)c(CCC(=O)O)c1
InChIInChI=1S/C25H32ClNO4/c1-25(2,14-17-11-18-5-3-4-6-19(18)12-17)27-15-21(28)16-31-22-8-9-23(26)20(13-22)7-10-24(29)30/h3-6,8-9,13,17,21,27-28H,7,10-12,14-16H2,1-2H3,(H,29,30)
InChIKeyWIOSTMIYJGYGQM-UHFFFAOYSA-N
XLogP4.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68770057
ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride
CID 10075057
3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
CID 68770405
5-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid
CID 68770067
5-[2,3-dichloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]pentanoic acid
CID 68770066
3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
CID 68771192
3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride
CID 68771191
3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid
CID 58572749
3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68607257
ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate
CID 70867374
3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid
CID 10392241
3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-ethoxyphenyl]propanoic acid
CID 46701362

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid (CID 68770058) is 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid is CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(Cl)c(CCC(=O)O)c1.
What is the InChIKey of 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
The InChIKey is WIOSTMIYJGYGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO4/c1-25(2,14-17-11-18-5-3-4-6-19(18)12-17)27-15-21(28)16-31-22-8-9-23(26)20(13-22)7-10-24(29)30/h3-6,8-9,13,17,21,27-28H,7,10-12,14-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid has a molecular weight of 445.99 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 68770058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).