3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid

C27H36FNO4 — CID 46701290

IUPAC3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cc(F)ccc1CCC(=O)O
InChIInChI=1S/C27H36FNO4/c1-18(25-14-23(28)10-8-20(25)9-11-26(31)32)33-17-24(30)16-29-27(2,3)15-19-12-21-6-4-5-7-22(21)13-19/h4-8,10,14,18-19,24,29-30H,9,11-13,15-17H2,1-3H3,(H,31,32)/t18-,24-/m1/s1
InChIKeyGECZMUIMMXPBNT-HOYKHHGWSA-N
MW457.59 g/mol
LogP4.45
Rot. Bonds12

About 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid (PubChem CID 46701290) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 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]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid
PubChem CID46701290
Molecular FormulaC27H36FNO4
Molecular Weight457.59 g/mol
Exact Mass457.26
IUPAC Name3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cc(F)ccc1CCC(=O)O
InChIInChI=1S/C27H36FNO4/c1-18(25-14-23(28)10-8-20(25)9-11-26(31)32)33-17-24(30)16-29-27(2,3)15-19-12-21-6-4-5-7-22(21)13-19/h4-8,10,14,18-19,24,29-30H,9,11-13,15-17H2,1-3H3,(H,31,32)/t18-,24-/m1/s1
InChIKeyGECZMUIMMXPBNT-HOYKHHGWSA-N
XLogP4.45
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid with MolForge

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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]-4-fluorophenyl]propanoic 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]-4-fluorophenyl]propanoic acid (CID 46701290) is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic 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]-4-fluorophenyl]propanoic 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]-4-fluorophenyl]propanoic acid is C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cc(F)ccc1CCC(=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]-4-fluorophenyl]propanoic acid?
The InChIKey is GECZMUIMMXPBNT-HOYKHHGWSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-18(25-14-23(28)10-8-20(25)9-11-26(31)32)33-17-24(30)16-29-27(2,3)15-19-12-21-6-4-5-7-22(21)13-19/h4-8,10,14,18-19,24,29-30H,9,11-13,15-17H2,1-3H3,(H,31,32)/t18-,24-/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]-4-fluorophenyl]propanoic acid?
3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoic acid has a molecular weight of 457.59 g/mol, XLogP of 4.45, 12 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]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 46701290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).