methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate

C29H41NO4 — CID 67423098

IUPACmethyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccccc1[C@@H](C)OC[C@@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C29H41NO4/c1-21(27-14-8-7-10-23(27)13-9-15-28(32)33-4)34-20-26(31)19-30-29(2,3)18-22-16-24-11-5-6-12-25(24)17-22/h5-8,10-12,14,21-22,26,30-31H,9,13,15-20H2,1-4H3/t21-,26+/m1/s1
InChIKeyLGFBXHVECHDSCN-RLWLMLJZSA-N
MW467.65 g/mol
LogP4.79
Rot. Bonds13

About methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate

methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate (PubChem CID 67423098) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate
PubChem CID67423098
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Namemethyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccccc1[C@@H](C)OC[C@@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C29H41NO4/c1-21(27-14-8-7-10-23(27)13-9-15-28(32)33-4)34-20-26(31)19-30-29(2,3)18-22-16-24-11-5-6-12-25(24)17-22/h5-8,10-12,14,21-22,26,30-31H,9,13,15-20H2,1-4H3/t21-,26+/m1/s1
InChIKeyLGFBXHVECHDSCN-RLWLMLJZSA-N
XLogP4.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate with MolForge

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Related Compounds

ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate
CID 58572612
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-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-methoxyphenyl]propanoic acid
CID 46701361
3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal
CID 88892613
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-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylprop-2-enoic acid
CID 67423673
(E)-5-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pent-4-enoic acid
CID 69322511
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-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-(trifluoromethyl)phenyl]propanoic acid
CID 46701291
ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate
CID 58572726
ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]propanoate
CID 58572688
methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
CID 67423577

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate?
The IUPAC name of methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate (CID 67423098) is methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate is COC(=O)CCCc1ccccc1[C@@H](C)OC[C@@H](O)CNC(C)(C)CC1Cc2ccccc2C1.
What is the InChIKey of methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate?
The InChIKey is LGFBXHVECHDSCN-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H41NO4/c1-21(27-14-8-7-10-23(27)13-9-15-28(32)33-4)34-20-26(31)19-30-29(2,3)18-22-16-24-11-5-6-12-25(24)17-22/h5-8,10-12,14,21-22,26,30-31H,9,13,15-20H2,1-4H3/t21-,26+/m1/s1.
What are the key properties of methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate?
methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate has a molecular weight of 467.65 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate is sourced from PubChem (CID 67423098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).