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

C17H23NO4 — CID 101170004

IUPACmethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
SMILESCOC(=O)[C@H](C/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(15(19)21-4)12-8-11-13-9-6-5-7-10-13/h5-11,14H,12H2,1-4H3,(H,18,20)/b11-8+/t14-/m0/s1
InChIKeyCNBWKVZEEKCJQC-ZHZWZMEUSA-N
MW305.37 g/mol
LogP3.16
Rot. Bonds5

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

methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate (PubChem CID 101170004) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
PubChem CID101170004
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
SMILESCOC(=O)[C@H](C/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(15(19)21-4)12-8-11-13-9-6-5-7-10-13/h5-11,14H,12H2,1-4H3,(H,18,20)/b11-8+/t14-/m0/s1
InChIKeyCNBWKVZEEKCJQC-ZHZWZMEUSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate (CID 101170004) is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate is COC(=O)[C@H](C/C=C/c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
The InChIKey is CNBWKVZEEKCJQC-ZHZWZMEUSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(15(19)21-4)12-8-11-13-9-6-5-7-10-13/h5-11,14H,12H2,1-4H3,(H,18,20)/b11-8+/t14-/m0/s1.
What are the key properties of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate?
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate is sourced from PubChem (CID 101170004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).