tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate

C30H35NO2 — CID 19350235

IUPACtert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
SMILESCC(c1ccccc1)N(C/C=C/c1ccccc1)C(CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C30H35NO2/c1-24(26-18-10-6-11-19-26)31(22-14-17-25-15-8-5-9-16-25)28(27-20-12-7-13-21-27)23-29(32)33-30(2,3)4/h5-21,24,28H,22-23H2,1-4H3/b17-14+
InChIKeyCDJTXUPRIBSJLJ-SAPNQHFASA-N
MW441.62 g/mol
LogP7.24
Rot. Bonds9

About tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate

tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate (PubChem CID 19350235) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
PubChem CID19350235
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Nametert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
SMILESCC(c1ccccc1)N(C/C=C/c1ccccc1)C(CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C30H35NO2/c1-24(26-18-10-6-11-19-26)31(22-14-17-25-15-8-5-9-16-25)28(27-20-12-7-13-21-27)23-29(32)33-30(2,3)4/h5-21,24,28H,22-23H2,1-4H3/b17-14+
InChIKeyCDJTXUPRIBSJLJ-SAPNQHFASA-N
XLogP7.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 71490563
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate
CID 140935723
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 122472814
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735
(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 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate?
The IUPAC name of tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate (CID 19350235) is tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate is CC(c1ccccc1)N(C/C=C/c1ccccc1)C(CC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate?
The InChIKey is CDJTXUPRIBSJLJ-SAPNQHFASA-N. The full InChI is InChI=1S/C30H35NO2/c1-24(26-18-10-6-11-19-26)31(22-14-17-25-15-8-5-9-16-25)28(27-20-12-7-13-21-27)23-29(32)33-30(2,3)4/h5-21,24,28H,22-23H2,1-4H3/b17-14+.
What are the key properties of tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate?
tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate has a molecular weight of 441.62 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate is sourced from PubChem (CID 19350235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).