ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate

C17H22N2O5 — CID 6478311

IUPACethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-2-23-16(21)11-9-14(8-10-15(18)20)19-17(22)24-12-13-6-4-3-5-7-13/h3-7,9,11,14H,2,8,10,12H2,1H3,(H2,18,20)(H,19,22)/b11-9+/t14-/m0/s1
InChIKeyBIQVHQKOOOFUEK-MARXPDLDSA-N
MW334.37 g/mol
LogP1.67
Rot. Bonds9

About ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate

ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate (PubChem CID 6478311) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate
PubChem CID6478311
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-2-23-16(21)11-9-14(8-10-15(18)20)19-17(22)24-12-13-6-4-3-5-7-13/h3-7,9,11,14H,2,8,10,12H2,1H3,(H2,18,20)(H,19,22)/b11-9+/t14-/m0/s1
InChIKeyBIQVHQKOOOFUEK-MARXPDLDSA-N
XLogP1.67
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
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,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate (CID 6478311) is ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate?
The InChIKey is BIQVHQKOOOFUEK-MARXPDLDSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-23-16(21)11-9-14(8-10-15(18)20)19-17(22)24-12-13-6-4-3-5-7-13/h3-7,9,11,14H,2,8,10,12H2,1H3,(H2,18,20)(H,19,22)/b11-9+/t14-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate is sourced from PubChem (CID 6478311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).