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

C22H30N2O4 — CID 127038922

IUPAC[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate
SMILESCCCC(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H30N2O4/c1-2-9-21(26)28-16-19(22(27)23-18-12-7-4-8-13-18)24-20(25)15-14-17-10-5-3-6-11-17/h3,5-6,10-11,14-15,18-19H,2,4,7-9,12-13,16H2,1H3,(H,23,27)(H,24,25)/b15-14+/t19-/m0/s1
InChIKeyZEYIMTYDMKLXAE-IQGVVSCOSA-N
MW386.49 g/mol
LogP2.98
Rot. Bonds9

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

[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate (PubChem CID 127038922) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate
PubChem CID127038922
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate
SMILESCCCC(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H30N2O4/c1-2-9-21(26)28-16-19(22(27)23-18-12-7-4-8-13-18)24-20(25)15-14-17-10-5-3-6-11-17/h3,5-6,10-11,14-15,18-19H,2,4,7-9,12-13,16H2,1H3,(H,23,27)(H,24,25)/b15-14+/t19-/m0/s1
InChIKeyZEYIMTYDMKLXAE-IQGVVSCOSA-N
XLogP2.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.98
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] butanoate?
The IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate (CID 127038922) is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate.
What is the SMILES notation for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate?
The canonical SMILES for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate is CCCC(=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] butanoate?
The InChIKey is ZEYIMTYDMKLXAE-IQGVVSCOSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-2-9-21(26)28-16-19(22(27)23-18-12-7-4-8-13-18)24-20(25)15-14-17-10-5-3-6-11-17/h3,5-6,10-11,14-15,18-19H,2,4,7-9,12-13,16H2,1H3,(H,23,27)(H,24,25)/b15-14+/t19-/m0/s1.
What are the key properties of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate?
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] butanoate has a molecular weight of 386.49 g/mol, XLogP of 2.98, 9 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] butanoate is sourced from PubChem (CID 127038922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).