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

C22H25NO4 — CID 45139563

IUPACethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-2-26-21(24)14-9-15-23-20(16-18-10-5-3-6-11-18)22(25)27-17-19-12-7-4-8-13-19/h3-14,20,23H,2,15-17H2,1H3/b14-9+/t20-/m0/s1
InChIKeySGMIKGKYHBSLCM-PCLFDXGNSA-N
MW367.45 g/mol
LogP3.05
Rot. Bonds10

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

ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate (PubChem CID 45139563) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
PubChem CID45139563
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-2-26-21(24)14-9-15-23-20(16-18-10-5-3-6-11-18)22(25)27-17-19-12-7-4-8-13-19/h3-14,20,23H,2,15-17H2,1H3/b14-9+/t20-/m0/s1
InChIKeySGMIKGKYHBSLCM-PCLFDXGNSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.05
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-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate (CID 45139563) is ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate is CCOC(=O)/C=C/CN[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
The InChIKey is SGMIKGKYHBSLCM-PCLFDXGNSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-26-21(24)14-9-15-23-20(16-18-10-5-3-6-11-18)22(25)27-17-19-12-7-4-8-13-19/h3-14,20,23H,2,15-17H2,1H3/b14-9+/t20-/m0/s1.
What are the key properties of ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate?
ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate is sourced from PubChem (CID 45139563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).