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

C25H33Cl2NO4 — CID 68770057

IUPAC3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(Cl)c(CCC(=O)O)c1.Cl
InChIInChI=1S/C25H32ClNO4.ClH/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);1H
InChIKeyUENUVEDCNCZXEM-UHFFFAOYSA-N
MW482.45 g/mol
LogP4.69
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;hydrochloride

3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 68770057) has the molecular formula C25H33Cl2NO4 and a molecular weight of 482.45 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;hydrochloride.

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;hydrochloride
PubChem CID68770057
Molecular FormulaC25H33Cl2NO4
Molecular Weight482.45 g/mol
Exact Mass481.18
IUPAC Name3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(Cl)c(CCC(=O)O)c1.Cl
InChIInChI=1S/C25H32ClNO4.ClH/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);1H
InChIKeyUENUVEDCNCZXEM-UHFFFAOYSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.69
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
CID 68770058
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
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
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-[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
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
ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride
CID 10255828
(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
3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride
CID 10414666

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;hydrochloride?
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;hydrochloride (CID 68770057) is 3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1ccc(Cl)c(CCC(=O)O)c1.Cl.
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;hydrochloride?
The InChIKey is UENUVEDCNCZXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO4.ClH/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);1H.
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;hydrochloride?
3-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 482.45 g/mol, XLogP of 4.69, 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;hydrochloride is sourced from PubChem (CID 68770057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).