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

C28H36N2O4 — CID 10161939

IUPACethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#N)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C28H36N2O4/c1-4-33-27(32)12-10-20-9-11-24(17-29)26(15-20)34-19-25(31)18-30-28(2,3)16-21-13-22-7-5-6-8-23(22)14-21/h5-9,11,15,21,25,30-31H,4,10,12-14,16,18-19H2,1-3H3/t25-/m1/s1
InChIKeyDMWBVRRUBDZTBK-RUZDIDTESA-N
MW464.61 g/mol
LogP3.97
Rot. Bonds12

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

ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate (PubChem CID 10161939) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
PubChem CID10161939
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Nameethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#N)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C28H36N2O4/c1-4-33-27(32)12-10-20-9-11-24(17-29)26(15-20)34-19-25(31)18-30-28(2,3)16-21-13-22-7-5-6-8-23(22)14-21/h5-9,11,15,21,25,30-31H,4,10,12-14,16,18-19H2,1-3H3/t25-/m1/s1
InChIKeyDMWBVRRUBDZTBK-RUZDIDTESA-N
XLogP3.97
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ronacaleret
CID 10345214
SB-423562
CID 9910902
3-{3-Cyano-4-[((2R)-3-{[1,1-dimethyl-2-(2-naphthalenyl)ethyl]-amino}-2-hydroxypropyl)oxy]phenyl}propanoic Acid
CID 24769038
Ronacaleret Hydrochloride
CID 10345213
Benzenepropanoic acid,3-cyano-4-[(2R)-3-[[1,1-dimethyl-2-(2-naphthalenyl)ethyl]amino]-2-hydroxypropoxy]-,ethyl ester,(Hydrochloride) (1:1)
CID 44541355
6-[4-cyano-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 54582453
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-[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
(S,E)-4-(4-(2-(2-Cyano-[1,1'-biphenyl]-3-yl)vinyl)-2-(2-hydroxyethoxy)-5-methylbenzyl)piperidine-2-carboxylic acid
CID 168859742
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate (CID 10161939) is ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(C#N)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1.
What is the InChIKey of ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?
The InChIKey is DMWBVRRUBDZTBK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N2O4/c1-4-33-27(32)12-10-20-9-11-24(17-29)26(15-20)34-19-25(31)18-30-28(2,3)16-21-13-22-7-5-6-8-23(22)14-21/h5-9,11,15,21,25,30-31H,4,10,12-14,16,18-19H2,1-3H3/t25-/m1/s1.
What are the key properties of ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate?
ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate has a molecular weight of 464.61 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate is sourced from PubChem (CID 10161939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).