ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate

C25H28N2O6 — CID 10983274

IUPACethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H28N2O6/c1-3-32-23(29)15-14-22(28)18(2)26-24(30)21(16-19-10-6-4-7-11-19)27-25(31)33-17-20-12-8-5-9-13-20/h4-15,18,21H,3,16-17H2,1-2H3,(H,26,30)(H,27,31)/b15-14+/t18-,21-/m0/s1
InChIKeyYJYSHOADPNSQGD-RDKOQUGISA-N
MW452.51 g/mol
LogP2.72
Rot. Bonds11

About ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate

ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate (PubChem CID 10983274) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
PubChem CID10983274
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Nameethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H28N2O6/c1-3-32-23(29)15-14-22(28)18(2)26-24(30)21(16-19-10-6-4-7-11-19)27-25(31)33-17-20-12-8-5-9-13-20/h4-15,18,21H,3,16-17H2,1-2H3,(H,26,30)(H,27,31)/b15-14+/t18-,21-/m0/s1
InChIKeyYJYSHOADPNSQGD-RDKOQUGISA-N
XLogP2.72
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
The IUPAC name of ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate (CID 10983274) is ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
The canonical SMILES for ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate is CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
The InChIKey is YJYSHOADPNSQGD-RDKOQUGISA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-32-23(29)15-14-22(28)18(2)26-24(30)21(16-19-10-6-4-7-11-19)27-25(31)33-17-20-12-8-5-9-13-20/h4-15,18,21H,3,16-17H2,1-2H3,(H,26,30)(H,27,31)/b15-14+/t18-,21-/m0/s1.
What are the key properties of ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate has a molecular weight of 452.51 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-4-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate is sourced from PubChem (CID 10983274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).