methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

C17H23NO4 — CID 15598157

IUPACmethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(10-11-15(19)21-4)12-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,18,20)/b11-10+/t14-/m1/s1
InChIKeyIFHLOKCQHZUORN-PLSXKVAHSA-N
MW305.37 g/mol
LogP2.85
Rot. Bonds5

About methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (PubChem CID 15598157) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
PubChem CID15598157
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(10-11-15(19)21-4)12-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,18,20)/b11-10+/t14-/m1/s1
InChIKeyIFHLOKCQHZUORN-PLSXKVAHSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (CID 15598157) is methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is COC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The InChIKey is IFHLOKCQHZUORN-PLSXKVAHSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(10-11-15(19)21-4)12-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,18,20)/b11-10+/t14-/m1/s1.
What are the key properties of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is sourced from PubChem (CID 15598157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).