3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid

C25H32ClNO4 — CID 68770405

IUPAC3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NC[C@H](O)COc1ccc(CCC(=O)O)cc1Cl
InChIInChI=1S/C25H32ClNO4/c1-25(2,14-18-11-19-5-3-4-6-20(19)12-18)27-15-21(28)16-31-23-9-7-17(13-22(23)26)8-10-24(29)30/h3-7,9,13,18,21,27-28H,8,10-12,14-16H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyBXKXKXHUFYKFHW-NRFANRHFSA-N
MW445.99 g/mol
LogP4.27
Rot. Bonds11

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

3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid (PubChem CID 68770405) has the molecular formula C25H32ClNO4 and a molecular weight of 445.99 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
PubChem CID68770405
Molecular FormulaC25H32ClNO4
Molecular Weight445.99 g/mol
Exact Mass445.20
IUPAC Name3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NC[C@H](O)COc1ccc(CCC(=O)O)cc1Cl
InChIInChI=1S/C25H32ClNO4/c1-25(2,14-18-11-19-5-3-4-6-20(19)12-18)27-15-21(28)16-31-23-9-7-17(13-22(23)26)8-10-24(29)30/h3-7,9,13,18,21,27-28H,8,10-12,14-16H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyBXKXKXHUFYKFHW-NRFANRHFSA-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-[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-[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
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-[2-chloro-5-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid
CID 68770058
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
3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid
CID 163627702
3-[2,3-dichloro-4-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoic acid;hydrochloride
CID 68796949
3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride
CID 11504495
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
3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid
CID 143905337

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
The IUPAC name of 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) is 3-[3-chloro-4-[(2S)-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-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid is CC(C)(CC1Cc2ccccc2C1)NC[C@H](O)COc1ccc(CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
The InChIKey is BXKXKXHUFYKFHW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32ClNO4/c1-25(2,14-18-11-19-5-3-4-6-20(19)12-18)27-15-21(28)16-31-23-9-7-17(13-22(23)26)8-10-24(29)30/h3-7,9,13,18,21,27-28H,8,10-12,14-16H2,1-2H3,(H,29,30)/t21-/m0/s1.
What are the key properties of 3-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid?
3-[3-chloro-4-[(2S)-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-[3-chloro-4-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 68770405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).