(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

C29H39NO4 — CID 69322511

IUPAC(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
SMILESC[C@@H](OC[C@@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1/C=C/CCC(=O)O
InChIInChI=1S/C29H39NO4/c1-21(27-14-8-6-10-23(27)11-7-9-15-28(32)33)34-20-26(31)19-30-29(2,3)18-22-16-24-12-4-5-13-25(24)17-22/h4-8,10-14,21-22,26,30-31H,9,15-20H2,1-3H3,(H,32,33)/b11-7+/t21-,26+/m1/s1
InChIKeyFGYOFNBJCRNTOL-NGNAVSHHSA-N
MW465.63 g/mol
LogP5.18
Rot. Bonds13

About (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

(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 (PubChem CID 69322511) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69322511
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(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
SMILESC[C@@H](OC[C@@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1/C=C/CCC(=O)O
InChIInChI=1S/C29H39NO4/c1-21(27-14-8-6-10-23(27)11-7-9-15-28(32)33)34-20-26(31)19-30-29(2,3)18-22-16-24-12-4-5-13-25(24)17-22/h4-8,10-14,21-22,26,30-31H,9,15-20H2,1-3H3,(H,32,33)/b11-7+/t21-,26+/m1/s1
InChIKeyFGYOFNBJCRNTOL-NGNAVSHHSA-N
XLogP5.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](OC[C@@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1/C=C/CCC(=O)O.
What is the InChIKey of (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?
The InChIKey is FGYOFNBJCRNTOL-NGNAVSHHSA-N. The full InChI is InChI=1S/C29H39NO4/c1-21(27-14-8-6-10-23(27)11-7-9-15-28(32)33)34-20-26(31)19-30-29(2,3)18-22-16-24-12-4-5-13-25(24)17-22/h4-8,10-14,21-22,26,30-31H,9,15-20H2,1-3H3,(H,32,33)/b11-7+/t21-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.63 g/mol, XLogP of 5.18, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69322511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).