ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate

C22H23NO5 — CID 10619827

IUPACethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-27-21(25)14-13-20(24)23-19(15-17-9-5-3-6-10-17)22(26)28-16-18-11-7-4-8-12-18/h3-14,19H,2,15-16H2,1H3,(H,23,24)/b14-13+/t19-/m0/s1
InChIKeyBABVEBNJYXWYQX-KQDNUWKFSA-N
MW381.43 g/mol
LogP2.58
Rot. Bonds9

About ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate

ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate (PubChem CID 10619827) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
PubChem CID10619827
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-27-21(25)14-13-20(24)23-19(15-17-9-5-3-6-10-17)22(26)28-16-18-11-7-4-8-12-18/h3-14,19H,2,15-16H2,1H3,(H,23,24)/b14-13+/t19-/m0/s1
InChIKeyBABVEBNJYXWYQX-KQDNUWKFSA-N
XLogP2.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate (CID 10619827) is ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate is CCOC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
The InChIKey is BABVEBNJYXWYQX-KQDNUWKFSA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-27-21(25)14-13-20(24)23-19(15-17-9-5-3-6-10-17)22(26)28-16-18-11-7-4-8-12-18/h3-14,19H,2,15-16H2,1H3,(H,23,24)/b14-13+/t19-/m0/s1.
What are the key properties of ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate is sourced from PubChem (CID 10619827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).