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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Related Compounds

CID 462382
CID 462382
CID 73364
CID 73364
CID 74758
CID 74758
CID 9868928
CID 9868928
CID 490002
CID 490002
CID 5287438
CID 5287438
CID 74840
CID 74840
CID 98765
CID 98765
CID 11754711
CID 11754711
CID 6478229
CID 6478229
CID 10668881
CID 10668881
CID 11294791
CID 11294791

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).