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

C23H32N2O4 — CID 127040867

IUPAC[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)22(28)29-16-19(21(27)24-18-12-8-5-9-13-18)25-20(26)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,14-15,18-19H,5,8-9,12-13,16H2,1-3H3,(H,24,27)(H,25,26)/b15-14+/t19-/m0/s1
InChIKeyKNNAFMVFULQEBD-IQGVVSCOSA-N
MW400.52 g/mol
LogP3.22
Rot. Bonds7

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

[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 127040867) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID127040867
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)22(28)29-16-19(21(27)24-18-12-8-5-9-13-18)25-20(26)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,14-15,18-19H,5,8-9,12-13,16H2,1-3H3,(H,24,27)(H,25,26)/b15-14+/t19-/m0/s1
InChIKeyKNNAFMVFULQEBD-IQGVVSCOSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.22
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] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate (CID 127040867) is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=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] 2,2-dimethylpropanoate?
The InChIKey is KNNAFMVFULQEBD-IQGVVSCOSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)22(28)29-16-19(21(27)24-18-12-8-5-9-13-18)25-20(26)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,14-15,18-19H,5,8-9,12-13,16H2,1-3H3,(H,24,27)(H,25,26)/b15-14+/t19-/m0/s1.
What are the key properties of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate?
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 400.52 g/mol, XLogP of 3.22, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 127040867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).