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

About 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

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 (PubChem CID 67423673) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	67423673
Molecular Formula	C28H37NO4
Molecular Weight	451.61 g/mol
Exact Mass	451.27
IUPAC Name	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
SMILES	CC(=Cc1ccccc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)C(=O)O
InChI	InChI=1S/C28H37NO4/c1-19(27(31)32)13-24-11-7-8-12-26(24)20(2)33-18-25(30)17-29-28(3,4)16-21-14-22-9-5-6-10-23(22)15-21/h5-13,20-21,25,29-30H,14-18H2,1-4H3,(H,31,32)/t20-,25-/m1/s1
InChIKey	XMVLFPBEGCLWDQ-CJFMBICVSA-N
XLogP	4.79
TPSA	78.79 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=Cc1ccccc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)C(=O)O.

What is the InChIKey of 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?

The InChIKey is XMVLFPBEGCLWDQ-CJFMBICVSA-N. The full InChI is InChI=1S/C28H37NO4/c1-19(27(31)32)13-24-11-7-8-12-26(24)20(2)33-18-25(30)17-29-28(3,4)16-21-14-22-9-5-6-10-23(22)15-21/h5-13,20-21,25,29-30H,14-18H2,1-4H3,(H,31,32)/t20-,25-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 451.61 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67423673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).