tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate

C21H31NO2 — CID 10980402

IUPACtert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
SMILESC=CCN([C@@H](/C=C/C)CC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C21H31NO2/c1-7-12-19(16-20(23)24-21(4,5)6)22(15-8-2)17(3)18-13-10-9-11-14-18/h7-14,17,19H,2,15-16H2,1,3-6H3/b12-7+/t17-,19-/m0/s1
InChIKeyYLVLWYOEAAYRHV-JSIZGQDVSA-N
MW329.48 g/mol
LogP4.91
Rot. Bonds8

About tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate

tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate (PubChem CID 10980402) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
PubChem CID10980402
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nametert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
SMILESC=CCN([C@@H](/C=C/C)CC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C21H31NO2/c1-7-12-19(16-20(23)24-21(4,5)6)22(15-8-2)17(3)18-13-10-9-11-14-18/h7-14,17,19H,2,15-16H2,1,3-6H3/b12-7+/t17-,19-/m0/s1
InChIKeyYLVLWYOEAAYRHV-JSIZGQDVSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70279738
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693
tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
CID 10991994
tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 19350235
(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
CID 54367902
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 71490563
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate?
The IUPAC name of tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate (CID 10980402) is tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate.
What is the SMILES notation for tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate?
The canonical SMILES for tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate is C=CCN([C@@H](/C=C/C)CC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate?
The InChIKey is YLVLWYOEAAYRHV-JSIZGQDVSA-N. The full InChI is InChI=1S/C21H31NO2/c1-7-12-19(16-20(23)24-21(4,5)6)22(15-8-2)17(3)18-13-10-9-11-14-18/h7-14,17,19H,2,15-16H2,1,3-6H3/b12-7+/t17-,19-/m0/s1.
What are the key properties of tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate?
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate has a molecular weight of 329.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate is sourced from PubChem (CID 10980402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).