(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol

C28H33NO2 — CID 10364549

IUPAC(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](/C=C(\O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H33NO2/c1-22(24-16-10-6-11-17-24)29(21-23-14-8-5-9-15-23)26(25-18-12-7-13-19-25)20-27(30)31-28(2,3)4/h5-20,22,26,30H,21H2,1-4H3/b27-20+/t22-,26+/m1/s1
InChIKeyRMXNCTQDKRZMHP-WPRXRIOVSA-N
MW415.58 g/mol
LogP7.21
Rot. Bonds8

About (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol

(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol (PubChem CID 10364549) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol.

Molecular Properties

Compound Name(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
PubChem CID10364549
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](/C=C(\O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H33NO2/c1-22(24-16-10-6-11-17-24)29(21-23-14-8-5-9-15-23)26(25-18-12-7-13-19-25)20-27(30)31-28(2,3)4/h5-20,22,26,30H,21H2,1-4H3/b27-20+/t22-,26+/m1/s1
InChIKeyRMXNCTQDKRZMHP-WPRXRIOVSA-N
XLogP7.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-2-phenylacetaldehyde
CID 101191724
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate
CID 140586958
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
(4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-methyl-4-phenylbutan-2-ol
CID 11559802
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol
CID 91271714
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol?
The IUPAC name of (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol (CID 10364549) is (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol.
What is the SMILES notation for (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol?
The canonical SMILES for (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](/C=C(\O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol?
The InChIKey is RMXNCTQDKRZMHP-WPRXRIOVSA-N. The full InChI is InChI=1S/C28H33NO2/c1-22(24-16-10-6-11-17-24)29(21-23-14-8-5-9-15-23)26(25-18-12-7-13-19-25)20-27(30)31-28(2,3)4/h5-20,22,26,30H,21H2,1-4H3/b27-20+/t22-,26+/m1/s1.
What are the key properties of (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol?
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol has a molecular weight of 415.58 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol is sourced from PubChem (CID 10364549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).