ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate

C18H25NO4 — CID 53487157

IUPACethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate
SMILESCCOC(=O)[C@H](/C=C/CC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)15(19-17(21)23-18(2,3)4)13-9-12-14-10-7-6-8-11-14/h6-11,13,15H,5,12H2,1-4H3,(H,19,21)/b13-9+/t15-/m0/s1
InChIKeyVMNPXKOOBRYPPV-GLNPCMGASA-N
MW319.40 g/mol
LogP3.90
Rot. Bonds9

About ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate

ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate (PubChem CID 53487157) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate
PubChem CID53487157
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate
SMILESCCOC(=O)[C@H](/C=C/CC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)15(19-17(21)23-18(2,3)4)13-9-12-14-10-7-6-8-11-14/h6-11,13,15H,5,12H2,1-4H3,(H,19,21)/b13-9+/t15-/m0/s1
InChIKeyVMNPXKOOBRYPPV-GLNPCMGASA-N
XLogP3.90
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity406

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate?
The IUPAC name of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate (CID 53487157) is ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate.
What is the SMILES notation for ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate?
The canonical SMILES for ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate is CCOC(=O)[C@H](/C=C/CC1=CC=CC=C1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate?
The InChIKey is VMNPXKOOBRYPPV-GLNPCMGASA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)15(19-17(21)23-18(2,3)4)13-9-12-14-10-7-6-8-11-14/h6-11,13,15H,5,12H2,1-4H3,(H,19,21)/b13-9+/t15-/m0/s1.
What are the key properties of ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate?
ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-3-enoate is sourced from PubChem (CID 53487157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).