[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate

C20H26N2O4 — CID 127040868

IUPAC[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H26N2O4/c1-15(23)26-14-18(20(25)21-17-10-6-3-7-11-17)22-19(24)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,17-18H,3,6-7,10-11,14H2,1H3,(H,21,25)(H,22,24)/b13-12+/t18-/m0/s1
InChIKeyGYBKHIZOHMUQDP-HHNLSAEISA-N
MW358.44 g/mol
LogP2.20
Rot. Bonds7

About [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate

[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate (PubChem CID 127040868) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate
PubChem CID127040868
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H26N2O4/c1-15(23)26-14-18(20(25)21-17-10-6-3-7-11-17)22-19(24)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,17-18H,3,6-7,10-11,14H2,1H3,(H,21,25)(H,22,24)/b13-12+/t18-/m0/s1
InChIKeyGYBKHIZOHMUQDP-HHNLSAEISA-N
XLogP2.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate?
The IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate (CID 127040868) is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate?
The canonical SMILES for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate is CC(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate?
The InChIKey is GYBKHIZOHMUQDP-HHNLSAEISA-N. The full InChI is InChI=1S/C20H26N2O4/c1-15(23)26-14-18(20(25)21-17-10-6-3-7-11-17)22-19(24)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,17-18H,3,6-7,10-11,14H2,1H3,(H,21,25)(H,22,24)/b13-12+/t18-/m0/s1.
What are the key properties of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate?
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate has a molecular weight of 358.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] acetate is sourced from PubChem (CID 127040868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).